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

C12H12N4O3S — CID 62884308

IUPAC5-amino-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESNc1ccc(Sc2n[nH]c(=O)n2C2CC2)c(C(=O)O)c1
InChIInChI=1S/C12H12N4O3S/c13-6-1-4-9(8(5-6)10(17)18)20-12-15-14-11(19)16(12)7-2-3-7/h1,4-5,7H,2-3,13H2,(H,14,19)(H,17,18)
InChIKeyUZWCRLZKPIDQQE-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.34
Rot. Bonds4

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

5-amino-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (PubChem CID 62884308) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is 5-amino-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
PubChem CID62884308
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC Name5-amino-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
SMILESNc1ccc(Sc2n[nH]c(=O)n2C2CC2)c(C(=O)O)c1
InChIInChI=1S/C12H12N4O3S/c13-6-1-4-9(8(5-6)10(17)18)20-12-15-14-11(19)16(12)7-2-3-7/h1,4-5,7H,2-3,13H2,(H,14,19)(H,17,18)
InChIKeyUZWCRLZKPIDQQE-UHFFFAOYSA-N
XLogP1.34
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The IUPAC name of 5-amino-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid (CID 62884308) is 5-amino-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 5-amino-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The canonical SMILES for 5-amino-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is Nc1ccc(Sc2n[nH]c(=O)n2C2CC2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
The InChIKey is UZWCRLZKPIDQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c13-6-1-4-9(8(5-6)10(17)18)20-12-15-14-11(19)16(12)7-2-3-7/h1,4-5,7H,2-3,13H2,(H,14,19)(H,17,18).
What are the key properties of 5-amino-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid?
5-amino-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid has a molecular weight of 292.32 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 62884308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).