2,4-Dimethyl-1-[7-(4-methyl-5-phenyl-2H-1,2,3-triazol-2-yl)-2-oxo-2H-1-benzopyran-3-yl]-2,3-dihydro-1H-1,2,4-triazol-4-ium hydrogen sulfate

CAS Number: 85204-53-1

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Cc1nn(-c(cc2)cc(OC3=O)c2C=C3N2N(C)C[N+](C)=C2)nc1-c1ccccc1.[O-]S(O)(=O)=O

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

HO4S.C22H21N6O2

Molecular Weight

401.449

Drug-likeness

-1.3113

CAS

85204-53-1

InChI key

IKIUHAPYIPEIAN-UHFFFAOYSA-M

SMILES

Cc1nn(-c(cc2)cc(OC3=O)c2C=C3N2N(C)C[N+](C)=C2)nc1-c1ccccc1.[O-]S(O)(=O)=O

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	85204-53-1
Molecule Name	2,4-Dimethyl-1-[7-(4-methyl-5-phenyl-2H-1,2,3-triazol-2-yl)-2-oxo-2H-1-benzopyran-3-yl]-2,3-dihydro-1H-1,2,4-triazol-4-ium hydrogen sulfate
Molecular Formula	HO4S.C22H21N6O2
SMILES	Cc1nn(-c(cc2)cc(OC3=O)c2C=C3N2N(C)C[N+](C)=C2)nc1-c1ccccc1.[O-]S(O)(=O)=O
InChI	InChI=1S/C22H21N6O2.H2O4S/c1-15-21(16-7-5-4-6-8-16)24-28(23-15)18-10-9-17-11-19(22(29)30-20(17)12-18)27-14-25(2)13-26(27)3;1-5(2,3)4/h4-12,14H,13H2,1-3H3;(H2,1,2,3,4)/q+1;/p-1
InChI Key	IKIUHAPYIPEIAN-UHFFFAOYSA-M
CanonicalSyTyLFy	975280643b151913
TotalMolweight	498.519
Molecular Weight	401.449
MonoisotopicMass	401.172599
CLogP	0.6508
CLogS	-3.773
H Acceptors	8
TotalSurfaceArea	290.9
Relative PSA	0.18477
PolarSurfaceArea	66.5
Drug-likeness	-1.3113
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	tert. immonium
Shape Index	0.56667
Molecula Flexibility	0.31599
Molecular Complexity	0.88894
Fragments	2
Non HAtoms	30
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	3
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	6
Symmetricatoms	2
Aromatic Nitrogens	3

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627	ChemrytIQ
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100004-94-2	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
100-09-4	none	none	none	C8H8O3	152.149	-1.597	ChemrytIQ
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793	ChemrytIQ
1000018-56-3	none	none	none	C7H4N3O2Br	242.032	-0.39052	ChemrytIQ
10001-52-2	high	high	none	C11H10N6O3S	306.305	6.7202	ChemrytIQ
1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766	ChemrytIQ
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1000303-67-2	none	none	none	C6H8N2O	124.143	2.717	ChemrytIQ
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365	ChemrytIQ
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232	ChemrytIQ
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282	ChemrytIQ
100-53-8	none	high	high	C7H8S	124.207	-6.3177	ChemrytIQ
100-28-7	high	low	low	C7H4N2O3	164.12	-21.552	ChemrytIQ
100-92-5	none	none	none	C11H17N	163.263	1.1672	ChemrytIQ
1000-83-5	low	high	high	C2H6N2OS	106.149	-2.264	ChemrytIQ
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100-00-5	none	none	none	C6H4NO2Cl	157.556	-7.4592	ChemrytIQ
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
1000-57-3	high	none	low	C6H16SSn	238.969	-7.4261	ChemrytIQ
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