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

C12H13N5O2S — CID 62884064

IUPAC3-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
SMILESNC(=O)c1ccc(Sc2n[nH]c(=O)n2C2CC2)c(N)c1
InChIInChI=1S/C12H13N5O2S/c13-8-5-6(10(14)18)1-4-9(8)20-12-16-15-11(19)17(12)7-2-3-7/h1,4-5,7H,2-3,13H2,(H2,14,18)(H,15,19)
InChIKeyQAMJNJKQLAHZGS-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.74
Rot. Bonds4

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

3-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide (PubChem CID 62884064) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 3-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide.

Molecular Properties

Compound Name3-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
PubChem CID62884064
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name3-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
SMILESNC(=O)c1ccc(Sc2n[nH]c(=O)n2C2CC2)c(N)c1
InChIInChI=1S/C12H13N5O2S/c13-8-5-6(10(14)18)1-4-9(8)20-12-16-15-11(19)17(12)7-2-3-7/h1,4-5,7H,2-3,13H2,(H2,14,18)(H,15,19)
InChIKeyQAMJNJKQLAHZGS-UHFFFAOYSA-N
XLogP0.74
TPSA119.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.74
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 3-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The IUPAC name of 3-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide (CID 62884064) is 3-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide.
What is the SMILES notation for 3-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The canonical SMILES for 3-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide is NC(=O)c1ccc(Sc2n[nH]c(=O)n2C2CC2)c(N)c1.
What is the InChIKey of 3-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide?
The InChIKey is QAMJNJKQLAHZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c13-8-5-6(10(14)18)1-4-9(8)20-12-16-15-11(19)17(12)7-2-3-7/h1,4-5,7H,2-3,13H2,(H2,14,18)(H,15,19).
What are the key properties of 3-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide?
3-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide has a molecular weight of 291.34 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide is sourced from PubChem (CID 62884064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).