2-fluoro-4-(2-sulfanyl-1,2,4-triazol-3-yl)benzamide

C9H7FN4OS — CID 143941398

IUPAC2-fluoro-4-(2-sulfanyl-1,2,4-triazol-3-yl)benzamide
SMILESNC(=O)c1ccc(-c2ncnn2S)cc1F
InChIInChI=1S/C9H7FN4OS/c10-7-3-5(1-2-6(7)8(11)15)9-12-4-13-14(9)16/h1-4,16H,(H2,11,15)
InChIKeyCRXRUOAAMSBFCG-UHFFFAOYSA-N
MW238.25 g/mol
LogP0.88
Rot. Bonds2

About 2-fluoro-4-(2-sulfanyl-1,2,4-triazol-3-yl)benzamide

2-fluoro-4-(2-sulfanyl-1,2,4-triazol-3-yl)benzamide (PubChem CID 143941398) has the molecular formula C9H7FN4OS and a molecular weight of 238.25 g/mol. Its IUPAC name is 2-fluoro-4-(2-sulfanyl-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-4-(2-sulfanyl-1,2,4-triazol-3-yl)benzamide
PubChem CID143941398
Molecular FormulaC9H7FN4OS
Molecular Weight238.25 g/mol
Exact Mass238.03
IUPAC Name2-fluoro-4-(2-sulfanyl-1,2,4-triazol-3-yl)benzamide
SMILESNC(=O)c1ccc(-c2ncnn2S)cc1F
InChIInChI=1S/C9H7FN4OS/c10-7-3-5(1-2-6(7)8(11)15)9-12-4-13-14(9)16/h1-4,16H,(H2,11,15)
InChIKeyCRXRUOAAMSBFCG-UHFFFAOYSA-N
XLogP0.88
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(2-sulfanyl-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of 2-fluoro-4-(2-sulfanyl-1,2,4-triazol-3-yl)benzamide (CID 143941398) is 2-fluoro-4-(2-sulfanyl-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for 2-fluoro-4-(2-sulfanyl-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for 2-fluoro-4-(2-sulfanyl-1,2,4-triazol-3-yl)benzamide is NC(=O)c1ccc(-c2ncnn2S)cc1F.
What is the InChIKey of 2-fluoro-4-(2-sulfanyl-1,2,4-triazol-3-yl)benzamide?
The InChIKey is CRXRUOAAMSBFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4OS/c10-7-3-5(1-2-6(7)8(11)15)9-12-4-13-14(9)16/h1-4,16H,(H2,11,15).
What are the key properties of 2-fluoro-4-(2-sulfanyl-1,2,4-triazol-3-yl)benzamide?
2-fluoro-4-(2-sulfanyl-1,2,4-triazol-3-yl)benzamide has a molecular weight of 238.25 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2-sulfanyl-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 143941398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).