5-amino-N-benzyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide

C17H16FN5O — CID 5308607

IUPAC5-amino-N-benzyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide
SMILESNc1c(C(=O)NCc2ccccc2)nnn1Cc1ccc(F)cc1
InChIInChI=1S/C17H16FN5O/c18-14-8-6-13(7-9-14)11-23-16(19)15(21-22-23)17(24)20-10-12-4-2-1-3-5-12/h1-9H,10-11,19H2,(H,20,24)
InChIKeyBOYRQPFRSOYQOX-UHFFFAOYSA-N
MW325.35 g/mol
LogP1.98
Rot. Bonds5

About 5-amino-N-benzyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide

5-amino-N-benzyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide (PubChem CID 5308607) has the molecular formula C17H16FN5O and a molecular weight of 325.35 g/mol. Its IUPAC name is 5-amino-N-benzyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-benzyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide
PubChem CID5308607
Molecular FormulaC17H16FN5O
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC Name5-amino-N-benzyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide
SMILESNc1c(C(=O)NCc2ccccc2)nnn1Cc1ccc(F)cc1
InChIInChI=1S/C17H16FN5O/c18-14-8-6-13(7-9-14)11-23-16(19)15(21-22-23)17(24)20-10-12-4-2-1-3-5-12/h1-9H,10-11,19H2,(H,20,24)
InChIKeyBOYRQPFRSOYQOX-UHFFFAOYSA-N
XLogP1.98
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-Benzyl-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
CID 135447439
3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
CID 135412542
5-Amino-1-benzyl-1H-1,2,3-triazole-4-carboxamide
CID 225435
5-amino-N-(3,5-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]triazole-4-carboxamide
CID 5309788
5-amino-N-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxamide
CID 3340803
5-Amino-N,1-dibenzyl-1H-1,2,3-triazole-4-carboxamide
CID 562160
3-benzyl-6-phenyl-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 672604
1-benzyl-N-methyl-5-[(trifluoroacetyl)amino]-1H-1,2,3-triazole-4-carboxamide
CID 713871
5-Amino-N-(2-ethylphenyl)-1-{[(2-methylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxamide
CID 2134777
5-amino-1-(4-bromo-2-fluorobenzyl)-N-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
CID 2135895
5-amino-N-(2,3-dimethylphenyl)-1-(4-methylbenzyl)-1H-1,2,3-triazole-4-carboxamide
CID 3239749
5-amino-N-(2,5-dimethylphenyl)-1-[(3-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
CID 16008391

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-benzyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-benzyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide (CID 5308607) is 5-amino-N-benzyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-benzyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-benzyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide is Nc1c(C(=O)NCc2ccccc2)nnn1Cc1ccc(F)cc1.
What is the InChIKey of 5-amino-N-benzyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
The InChIKey is BOYRQPFRSOYQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O/c18-14-8-6-13(7-9-14)11-23-16(19)15(21-22-23)17(24)20-10-12-4-2-1-3-5-12/h1-9H,10-11,19H2,(H,20,24).
What are the key properties of 5-amino-N-benzyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide?
5-amino-N-benzyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide has a molecular weight of 325.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-benzyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 5308607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).