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

C17H16ClN5O — CID 7385903

IUPAC5-amino-1-benzyl-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide
SMILESNc1c(C(=O)NCc2ccccc2Cl)nnn1Cc1ccccc1
InChIInChI=1S/C17H16ClN5O/c18-14-9-5-4-8-13(14)10-20-17(24)15-16(19)23(22-21-15)11-12-6-2-1-3-7-12/h1-9H,10-11,19H2,(H,20,24)
InChIKeyWSKHLUVESPACNQ-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.49
Rot. Bonds5

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

5-amino-1-benzyl-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide (PubChem CID 7385903) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 5-amino-1-benzyl-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-benzyl-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide
PubChem CID7385903
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name5-amino-1-benzyl-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide
SMILESNc1c(C(=O)NCc2ccccc2Cl)nnn1Cc1ccccc1
InChIInChI=1S/C17H16ClN5O/c18-14-9-5-4-8-13(14)10-20-17(24)15-16(19)23(22-21-15)11-12-6-2-1-3-7-12/h1-9H,10-11,19H2,(H,20,24)
InChIKeyWSKHLUVESPACNQ-UHFFFAOYSA-N
XLogP2.49
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 2815312
5-amino-N-benzyl-1-[(2-methylphenyl)methyl]triazole-4-carboxamide
CID 20862522
5-amino-1-benzyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 7385917
5-amino-1-[(2-chlorophenyl)methyl]-N-(3-ethylphenyl)triazole-4-carboxamide
CID 7386108
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chloro-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 10311263
1-(5-amino-1-benzyltriazol-4-yl)ethanone
CID 130018260
5-amino-1-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)triazole-4-carboxamide
CID 7386091
5-amino-1-(2-anilino-2-oxoethyl)-N-benzyltriazole-4-carboxamide
CID 6619515
5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-[(2,4-dichlorophenyl)methyl]triazole-4-carboxamide
CID 46506477
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-chlorophenyl)methyl]triazole-4-carboxamide
CID 7385957
1-benzyl-5-chlorotriazole-4-carboxylate
CID 5227563
N-benzyl-N'-[(2-chlorophenyl)methyl]propanediamide
CID 108945203

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-benzyl-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-benzyl-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide (CID 7385903) is 5-amino-1-benzyl-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-benzyl-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-benzyl-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide is Nc1c(C(=O)NCc2ccccc2Cl)nnn1Cc1ccccc1.
What is the InChIKey of 5-amino-1-benzyl-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide?
The InChIKey is WSKHLUVESPACNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c18-14-9-5-4-8-13(14)10-20-17(24)15-16(19)23(22-21-15)11-12-6-2-1-3-7-12/h1-9H,10-11,19H2,(H,20,24).
What are the key properties of 5-amino-1-benzyl-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide?
5-amino-1-benzyl-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide has a molecular weight of 341.80 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-benzyl-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 7385903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).