5-amino-N-benzyl-1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carboxamide

C17H15ClFN5O — CID 22423794

IUPAC5-amino-N-benzyl-1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carboxamide
SMILESNc1c(C(=O)NCc2ccccc2)nnn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C17H15ClFN5O/c18-14-8-13(19)7-6-12(14)10-24-16(20)15(22-23-24)17(25)21-9-11-4-2-1-3-5-11/h1-8H,9-10,20H2,(H,21,25)
InChIKeyKFNRNPAKXWRBGN-UHFFFAOYSA-N
MW359.79 g/mol
LogP2.63
Rot. Bonds5

About 5-amino-N-benzyl-1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carboxamide

5-amino-N-benzyl-1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carboxamide (PubChem CID 22423794) has the molecular formula C17H15ClFN5O and a molecular weight of 359.79 g/mol. Its IUPAC name is 5-amino-N-benzyl-1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-benzyl-1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carboxamide
PubChem CID22423794
Molecular FormulaC17H15ClFN5O
Molecular Weight359.79 g/mol
Exact Mass359.09
IUPAC Name5-amino-N-benzyl-1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carboxamide
SMILESNc1c(C(=O)NCc2ccccc2)nnn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C17H15ClFN5O/c18-14-8-13(19)7-6-12(14)10-24-16(20)15(22-23-24)17(25)21-9-11-4-2-1-3-5-11/h1-8H,9-10,20H2,(H,21,25)
InChIKeyKFNRNPAKXWRBGN-UHFFFAOYSA-N
XLogP2.63
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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,1-dibenzyl-1H-1,2,3-triazole-4-carboxamide
CID 562160
1-benzyl-N-methyl-5-[(trifluoroacetyl)amino]-1H-1,2,3-triazole-4-carboxamide
CID 713871
5-amino-1-(4-bromo-2-fluorobenzyl)-N-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
CID 2135895
6-allyl-3-(4-fluorobenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 2813777
5-amino-N-benzyl-1-(4-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide
CID 5308607
5-Amino-N-[(2-chlorophenyl)methyl]-1-{[(3,5-dimethylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxamide
CID 15990832
5-Amino-N-(3,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
CID 16008414
5-amino-1-[2-(4-chloroanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 16023498
5-amino-N-[(4-chlorophenyl)methyl]-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923579
3-(2-Chloro-benzyl)-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidine-5-carboxylic acid cyclopropylamide
CID 135401744

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-benzyl-1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-benzyl-1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carboxamide (CID 22423794) is 5-amino-N-benzyl-1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-benzyl-1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-benzyl-1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carboxamide is Nc1c(C(=O)NCc2ccccc2)nnn1Cc1ccc(F)cc1Cl.
What is the InChIKey of 5-amino-N-benzyl-1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carboxamide?
The InChIKey is KFNRNPAKXWRBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5O/c18-14-8-13(19)7-6-12(14)10-24-16(20)15(22-23-24)17(25)21-9-11-4-2-1-3-5-11/h1-8H,9-10,20H2,(H,21,25).
What are the key properties of 5-amino-N-benzyl-1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carboxamide?
5-amino-N-benzyl-1-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carboxamide has a molecular weight of 359.79 g/mol, XLogP of 2.63, 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-[(2-chloro-4-fluorophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 22423794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).