5-fluoro-2-(1,2,4-triazol-1-yl)benzenecarbothioamide

C9H7FN4S — CID 63674093

IUPAC5-fluoro-2-(1,2,4-triazol-1-yl)benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1-n1cncn1
InChIInChI=1S/C9H7FN4S/c10-6-1-2-8(7(3-6)9(11)15)14-5-12-4-13-14/h1-5H,(H2,11,15)
InChIKeyLLMZGRWLPAVMPL-UHFFFAOYSA-N
MW222.25 g/mol
LogP1.04
Rot. Bonds2

About 5-fluoro-2-(1,2,4-triazol-1-yl)benzenecarbothioamide

5-fluoro-2-(1,2,4-triazol-1-yl)benzenecarbothioamide (PubChem CID 63674093) has the molecular formula C9H7FN4S and a molecular weight of 222.25 g/mol. Its IUPAC name is 5-fluoro-2-(1,2,4-triazol-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-(1,2,4-triazol-1-yl)benzenecarbothioamide
PubChem CID63674093
Molecular FormulaC9H7FN4S
Molecular Weight222.25 g/mol
Exact Mass222.04
IUPAC Name5-fluoro-2-(1,2,4-triazol-1-yl)benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1-n1cncn1
InChIInChI=1S/C9H7FN4S/c10-6-1-2-8(7(3-6)9(11)15)14-5-12-4-13-14/h1-5H,(H2,11,15)
InChIKeyLLMZGRWLPAVMPL-UHFFFAOYSA-N
XLogP1.04
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(1,2,4-triazol-1-yl)benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-(1,2,4-triazol-1-yl)benzenecarbothioamide (CID 63674093) is 5-fluoro-2-(1,2,4-triazol-1-yl)benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-(1,2,4-triazol-1-yl)benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-(1,2,4-triazol-1-yl)benzenecarbothioamide is NC(=S)c1cc(F)ccc1-n1cncn1.
What is the InChIKey of 5-fluoro-2-(1,2,4-triazol-1-yl)benzenecarbothioamide?
The InChIKey is LLMZGRWLPAVMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4S/c10-6-1-2-8(7(3-6)9(11)15)14-5-12-4-13-14/h1-5H,(H2,11,15).
What are the key properties of 5-fluoro-2-(1,2,4-triazol-1-yl)benzenecarbothioamide?
5-fluoro-2-(1,2,4-triazol-1-yl)benzenecarbothioamide has a molecular weight of 222.25 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(1,2,4-triazol-1-yl)benzenecarbothioamide is sourced from PubChem (CID 63674093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).