5-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]-1,3-dimethylbenzimidazol-2-one

C19H20N6O2S — CID 4726731

IUPAC5-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCOc1ccccc1-c1n[nH]c(=S)n1NCc1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C19H20N6O2S/c1-23-14-9-8-12(10-15(14)24(2)19(23)26)11-20-25-17(21-22-18(25)28)13-6-4-5-7-16(13)27-3/h4-10,20H,11H2,1-3H3,(H,22,28)
InChIKeyHQKDFQPAWDFSJM-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.55
Rot. Bonds5

About 5-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]-1,3-dimethylbenzimidazol-2-one

5-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 4726731) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 5-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID4726731
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name5-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCOc1ccccc1-c1n[nH]c(=S)n1NCc1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C19H20N6O2S/c1-23-14-9-8-12(10-15(14)24(2)19(23)26)11-20-25-17(21-22-18(25)28)13-6-4-5-7-16(13)27-3/h4-10,20H,11H2,1-3H3,(H,22,28)
InChIKeyHQKDFQPAWDFSJM-UHFFFAOYSA-N
XLogP2.55
TPSA81.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chlorophenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4726790
4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4726585
4-[(3,4-dimethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726013
4-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4726555
4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66541527
4-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 4726921
2-[2-chloro-6-ethoxy-4-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]phenoxy]acetamide
CID 4726576
4-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66542413
4-ethyl-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 748123
4-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66539604
4-(2-methoxyethyl)-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 18524099
4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 66540948

Frequently Asked Questions

What is the IUPAC name of 5-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]-1,3-dimethylbenzimidazol-2-one (CID 4726731) is 5-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]-1,3-dimethylbenzimidazol-2-one is COc1ccccc1-c1n[nH]c(=S)n1NCc1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of 5-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is HQKDFQPAWDFSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-23-14-9-8-12(10-15(14)24(2)19(23)26)11-20-25-17(21-22-18(25)28)13-6-4-5-7-16(13)27-3/h4-10,20H,11H2,1-3H3,(H,22,28).
What are the key properties of 5-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]-1,3-dimethylbenzimidazol-2-one?
5-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 396.48 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]amino]methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 4726731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).