1-benzyl-5-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide

C16H13FN4O — CID 57435355

IUPAC1-benzyl-5-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1nc(-c2ccc(F)cc2)n(Cc2ccccc2)n1
InChIInChI=1S/C16H13FN4O/c17-13-8-6-12(7-9-13)16-19-15(14(18)22)20-21(16)10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,22)
InChIKeyHITSTHKMSDRDOJ-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.23
Rot. Bonds4

About 1-benzyl-5-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide

1-benzyl-5-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 57435355) has the molecular formula C16H13FN4O and a molecular weight of 296.31 g/mol. Its IUPAC name is 1-benzyl-5-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide
PubChem CID57435355
Molecular FormulaC16H13FN4O
Molecular Weight296.31 g/mol
Exact Mass296.11
IUPAC Name1-benzyl-5-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1nc(-c2ccc(F)cc2)n(Cc2ccccc2)n1
InChIInChI=1S/C16H13FN4O/c17-13-8-6-12(7-9-13)16-19-15(14(18)22)20-21(16)10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,22)
InChIKeyHITSTHKMSDRDOJ-UHFFFAOYSA-N
XLogP2.23
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-benzyl-5-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide (CID 57435355) is 1-benzyl-5-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-5-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-benzyl-5-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide is NC(=O)c1nc(-c2ccc(F)cc2)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-5-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is HITSTHKMSDRDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O/c17-13-8-6-12(7-9-13)16-19-15(14(18)22)20-21(16)10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,22).
What are the key properties of 1-benzyl-5-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide?
1-benzyl-5-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 296.31 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 57435355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).