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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Related Compounds

1-benzyl-5-(4-fluorophenyl)-3-methylpyrazole
CID 59281596
N-[1-[(1-benzyl-5-phenyl-1,2,4-triazol-3-yl)amino]-2-methyl-1-oxopropan-2-yl]-4-fluorobenzamide
CID 44612573
1-[3-(aminomethyl)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide
CID 151923976
N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-4-iodobenzamide
CID 70928798
1-benzyl-3,5-bis(4-fluorophenyl)pyrazole
CID 19587500
4-[2-[(4-fluorophenyl)methyl]indazol-3-yl]benzoic acid
CID 69057912
N-[1-[[1-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-formyl-3-methylbutanamide
CID 89109085
ethyl 1-benzyl-5-chloro-1,2,4-triazole-3-carboxylate
CID 155357284
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 46690728
5-phenyl-1-[3-(3,3,3-trifluoropropyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 13345765
1-(1-benzyl-5-methyltriazol-4-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 76543911
ethyl 1-[(4-fluorophenyl)methyl]-5-phenylpyrazole-3-carboxylate
CID 91872759

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).