5-amino-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide

C9H9N5OS — CID 56772874

IUPAC5-amino-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
SMILESNC(=O)c1cc(N)ccc1Sc1ncn[nH]1
InChIInChI=1S/C9H9N5OS/c10-5-1-2-7(6(3-5)8(11)15)16-9-12-4-13-14-9/h1-4H,10H2,(H2,11,15)(H,12,13,14)
InChIKeyOKJREIKPPFJUJY-UHFFFAOYSA-N
MW235.27 g/mol
LogP0.64
Rot. Bonds3

About 5-amino-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide

5-amino-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide (PubChem CID 56772874) has the molecular formula C9H9N5OS and a molecular weight of 235.27 g/mol. Its IUPAC name is 5-amino-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide.

Molecular Properties

Compound Name5-amino-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
PubChem CID56772874
Molecular FormulaC9H9N5OS
Molecular Weight235.27 g/mol
Exact Mass235.05
IUPAC Name5-amino-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
SMILESNC(=O)c1cc(N)ccc1Sc1ncn[nH]1
InChIInChI=1S/C9H9N5OS/c10-5-1-2-7(6(3-5)8(11)15)16-9-12-4-13-14-9/h1-4H,10H2,(H2,11,15)(H,12,13,14)
InChIKeyOKJREIKPPFJUJY-UHFFFAOYSA-N
XLogP0.64
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide?
The IUPAC name of 5-amino-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide (CID 56772874) is 5-amino-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide.
What is the SMILES notation for 5-amino-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide?
The canonical SMILES for 5-amino-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide is NC(=O)c1cc(N)ccc1Sc1ncn[nH]1.
What is the InChIKey of 5-amino-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide?
The InChIKey is OKJREIKPPFJUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5OS/c10-5-1-2-7(6(3-5)8(11)15)16-9-12-4-13-14-9/h1-4H,10H2,(H2,11,15)(H,12,13,14).
What are the key properties of 5-amino-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide?
5-amino-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide has a molecular weight of 235.27 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide is sourced from PubChem (CID 56772874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).