2-[[(3-naphthalen-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]benzoic acid

C20H16N4O2S — CID 146562868

IUPAC2-[[(3-naphthalen-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNn1c(-c2ccc3ccccc3c2)n[nH]c1=S
InChIInChI=1S/C20H16N4O2S/c25-19(26)17-8-4-3-7-16(17)12-21-24-18(22-23-20(24)27)15-10-9-13-5-1-2-6-14(13)11-15/h1-11,21H,12H2,(H,23,27)(H,25,26)
InChIKeyRBTMZAWFZMARHS-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.20
Rot. Bonds5

About 2-[[(3-naphthalen-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]benzoic acid

2-[[(3-naphthalen-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]benzoic acid (PubChem CID 146562868) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-[[(3-naphthalen-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3-naphthalen-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]benzoic acid
PubChem CID146562868
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name2-[[(3-naphthalen-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNn1c(-c2ccc3ccccc3c2)n[nH]c1=S
InChIInChI=1S/C20H16N4O2S/c25-19(26)17-8-4-3-7-16(17)12-21-24-18(22-23-20(24)27)15-10-9-13-5-1-2-6-14(13)11-15/h1-11,21H,12H2,(H,23,27)(H,25,26)
InChIKeyRBTMZAWFZMARHS-UHFFFAOYSA-N
XLogP4.20
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(3-naphthalen-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115389682
4-tert-butyl-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 115390750
4-(6-aminohexyl)-3-naphthalen-2-yl-1H-1,2,4-triazole-5-thione
CID 141071987
4-[(2-chloro-4,5-diethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66541763
4-[(5-chloro-2-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726150
4-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66540882
4-[(3-phenylmethoxyphenyl)methylamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4726490
2-[2-[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid
CID 146562893
4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726101
4-[(3,4-dimethoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726013
4-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 66541488
2-(naphthalen-2-ylsulfanylmethyl)benzoic acid
CID 22683037

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-naphthalen-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 2-[[(3-naphthalen-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]benzoic acid (CID 146562868) is 2-[[(3-naphthalen-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[(3-naphthalen-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 2-[[(3-naphthalen-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]benzoic acid is O=C(O)c1ccccc1CNn1c(-c2ccc3ccccc3c2)n[nH]c1=S.
What is the InChIKey of 2-[[(3-naphthalen-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]benzoic acid?
The InChIKey is RBTMZAWFZMARHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c25-19(26)17-8-4-3-7-16(17)12-21-24-18(22-23-20(24)27)15-10-9-13-5-1-2-6-14(13)11-15/h1-11,21H,12H2,(H,23,27)(H,25,26).
What are the key properties of 2-[[(3-naphthalen-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]benzoic acid?
2-[[(3-naphthalen-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]benzoic acid has a molecular weight of 376.44 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-naphthalen-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 146562868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).