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

C10H11N5O2S — CID 56772790

IUPAC3-amino-4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCc1nnc(Sc2ccc(C(=O)O)cc2N)n1N
InChIInChI=1S/C10H11N5O2S/c1-5-13-14-10(15(5)12)18-8-3-2-6(9(16)17)4-7(8)11/h2-4H,11-12H2,1H3,(H,16,17)
InChIKeyRJDGQKVBIQLGFC-UHFFFAOYSA-N
MW265.30 g/mol
LogP0.73
Rot. Bonds3

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

3-amino-4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (PubChem CID 56772790) has the molecular formula C10H11N5O2S and a molecular weight of 265.30 g/mol. Its IUPAC name is 3-amino-4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
PubChem CID56772790
Molecular FormulaC10H11N5O2S
Molecular Weight265.30 g/mol
Exact Mass265.06
IUPAC Name3-amino-4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESCc1nnc(Sc2ccc(C(=O)O)cc2N)n1N
InChIInChI=1S/C10H11N5O2S/c1-5-13-14-10(15(5)12)18-8-3-2-6(9(16)17)4-7(8)11/h2-4H,11-12H2,1H3,(H,16,17)
InChIKeyRJDGQKVBIQLGFC-UHFFFAOYSA-N
XLogP0.73
TPSA120.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 3-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 55198840
3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 82802960
3-amino-4-phenylsulfanylbenzoic acid
CID 12590364
2-(2-amino-4-carboxyphenyl)sulfanyl-4-methylbenzoic acid
CID 118368452
4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
CID 82796064
3-amino-4-(4-aminophenyl)sulfanylbenzoic acid
CID 91880002
3-(4-amino-2-methoxyphenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
CID 56772701
propyl 4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772754
3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878745
3-(4-fluoro-2-nitrophenyl)sulfanyl-5-methyl-1,2,4-triazol-4-amine
CID 47135967
3-amino-4-(2-carboxy-4-fluorophenyl)sulfanylbenzoic acid
CID 58871989
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 55218640

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The IUPAC name of 3-amino-4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (CID 56772790) is 3-amino-4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The canonical SMILES for 3-amino-4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is Cc1nnc(Sc2ccc(C(=O)O)cc2N)n1N.
What is the InChIKey of 3-amino-4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The InChIKey is RJDGQKVBIQLGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2S/c1-5-13-14-10(15(5)12)18-8-3-2-6(9(16)17)4-7(8)11/h2-4H,11-12H2,1H3,(H,16,17).
What are the key properties of 3-amino-4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
3-amino-4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid has a molecular weight of 265.30 g/mol, XLogP of 0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 56772790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).