1-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide

C12H9FN6OS — CID 23610494

IUPAC1-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
SMILESCc1nnc(NC(=O)c2cn(-c3ccc(F)cc3)nn2)s1
InChIInChI=1S/C12H9FN6OS/c1-7-15-17-12(21-7)14-11(20)10-6-19(18-16-10)9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,17,20)
InChIKeyOKBJDSLTYHPJRX-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.82
Rot. Bonds3

About 1-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide

1-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide (PubChem CID 23610494) has the molecular formula C12H9FN6OS and a molecular weight of 304.31 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
PubChem CID23610494
Molecular FormulaC12H9FN6OS
Molecular Weight304.31 g/mol
Exact Mass304.05
IUPAC Name1-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
SMILESCc1nnc(NC(=O)c2cn(-c3ccc(F)cc3)nn2)s1
InChIInChI=1S/C12H9FN6OS/c1-7-15-17-12(21-7)14-11(20)10-6-19(18-16-10)9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,17,20)
InChIKeyOKBJDSLTYHPJRX-UHFFFAOYSA-N
XLogP1.82
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide (CID 23610494) is 1-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide is Cc1nnc(NC(=O)c2cn(-c3ccc(F)cc3)nn2)s1.
What is the InChIKey of 1-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide?
The InChIKey is OKBJDSLTYHPJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN6OS/c1-7-15-17-12(21-7)14-11(20)10-6-19(18-16-10)9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,17,20).
What are the key properties of 1-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide?
1-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide has a molecular weight of 304.31 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide is sourced from PubChem (CID 23610494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).