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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
100-73-2highnonenoneC6H8O2112.128-6.3422
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
10002-30-9nonenonenoneC12H9NOS215.2750.083087
10-13-2009nonenonenoneC15H14O5274.271-1.4702
1000-44-8highhighlowC7H7Cl126.586-8.5908
100-39-0highhighnoneC7H7Br171.037-7.8241
100-46-9nonenonenoneC7H9N107.155-2.0712
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
100-89-0nonenonelowC18H36O6B2370.1-16.157
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100001-06-7nonenonenoneI.C20H28NO298.448-2.3411
10001-30-6nonenonenoneC17H14O4282.294-0.8408
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
1000-84-6nonenonehighC4H9NO87.1215-6.3779
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100005-68-3nonenonenoneC13H12O4232.234-4.9451
10001-13-5nonenonehighC12H22N2O210.323.9217
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100-10-7nonehighhighC9H11NO149.192-1.8715
100005-79-6nonenonenoneC12H9NS199.276-2.6106
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
10000-51-8nonenonenoneC14H15NO3245.2770.10503
100-75-4highhighhighC5H10N2O114.147-0.86877
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100-51-6highhighhighC7H8O108.14-2.2456
1000269-66-8nonenonenoneC12H20N4220.3190.5423
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
100-65-2highnonenoneC6H7NO109.128-1.548
100004-54-4nonehighnoneC4H8Te183.708-3.9699
100007-57-6nonenonenoneC72H113N19O24S61821.19-13.821
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
1000339-32-1nonenonenoneC11H14NF179.2370.6275
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
10003-67-5nonenonenoneC33H62O6554.849-22.973
100-47-0highnonehighC7H5N103.124-6.0498
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
1000-46-0nonenonenoneC7H18Ge174.83-4.6976
100-22-1highhighnoneC10H16N2164.2510.40939
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
100-41-4highhighhighC8H10106.167-2.68
100-67-4nonenonenoneK.C6H5O93.1047-2.2548
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
1000-82-4lowhighhighC2H6N2O290.08160.41759
100-21-0highnonehighC8H6O4166.132-1.8442
100009-88-9nonenonenoneC18H45N7359.604-4.1108
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
100-02-7nonenonenoneC6H5NO3139.11-7.5665
100-53-8nonehighhighC7H8S124.207-6.3177
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952