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17683 10 2 | Cheminformatics

Chemical : (1e)-1-benzyl-3-phenyltriaz-1-ene

Casrn : 17683-10-2

MolName : (1e)-1-benzyl-3-phenyltriaz-1-ene

MolecularFormula : C13H13N3

Smiles : C(c1ccccc1)/N=N/Nc1ccccc1

InChI : InChI=1S/C13H13N3/c1-3-7-12(8-4-1)11-14-16-15-13-9-5-2-6-10-13/h1-10H,11H2,(H,14,15)

InChIK : NNNDCDLZJSSHSZ-UHFFFAOYSA-N

CanonicalSyTyLFy : e6fc73a89dc8af3d

TotalMolweight : 211.267

Molweight : 211.267

MonoisotopicMass : 211.110947

CLogP : 4.7605

CLogS : -2.68

H Acceptors : 3

H Donors : 1

TotalSurfaceArea : 181.26

Relative PSA : 0.19022

PolarSurfaceArea : 36.75

Druglikeness : -3.7929

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.75

Molecula Flexibility : 0.42889

Molecular Complexity : 0.44793

Fragments : 1

Non HAtoms : 16

NonCHAtoms : 3

Electronegative Atoms : 3

Rotatable Bond : 3

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 1

Symmetricatoms : 4

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-81-2nonenonenoneC8H11N121.182-2.1005
10001-30-6nonenonenoneC17H14O4282.294-0.8408
100005-44-5highnonelowC7H5O2ClS188.634-11.771
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100-40-3nonenonehighC8H12108.183-9.1684
100-22-1highhighnoneC10H16N2164.2510.40939
10000-42-7highhighlowC20H18N4O3362.388-5.7793
100-10-7nonehighhighC9H11NO149.192-1.8715
100-83-4highnonelowC7H6O2122.123-4.1407
100-25-4nonenonenoneC6H4N2O4168.108-7.74
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
100-74-3highnonehighC6H13NO115.1753.7593
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
100-65-2highnonenoneC6H7NO109.128-1.548
1000-83-5lowhighhighC2H6N2OS106.149-2.264
1000339-32-1nonenonenoneC11H14NF179.2370.6275
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
100-19-6nonenonenoneC8H7NO3165.148-7.0365
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
100-89-0nonenonelowC18H36O6B2370.1-16.157
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100018-96-0highhighnoneC20H39O2I438.428-31.232
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
1000339-33-2nonenonenoneC10H11NClF199.6550.76
1000284-35-4nonenonehighC16H24O4280.363-11.936
1000339-55-8nonenonenoneC9H7O2F3204.147-12.197
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100-73-2highnonenoneC6H8O2112.128-6.3422
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
100-02-7nonenonenoneC6H5NO3139.11-7.5665
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
1000304-40-4nonenonenoneC11H17NO179.2622.2651
1000-86-8nonenonenoneC7H1296.1723-10.397
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
100-63-0highhighnoneC6H8N2108.144-4.3224
100-47-0highnonehighC7H5N103.124-6.0498
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
100-38-9nonenonehighC6H15NS133.2580.17671
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
100005-79-6nonenonenoneC12H9NS199.276-2.6106
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
10002-30-9nonenonenoneC12H9NOS215.2750.083087
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
100-57-2highlowlowC6H6OHg294.703-2.3891
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
100011-01-6nonenonenoneC9H18O2158.24-2.3462
10000-51-8nonenonenoneC14H15NO3245.2770.10503
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
100-50-5nonenonehighC7H10O110.155-9.6048