N-benzyl-1-(3-chlorophenyl)-N-ethyltriazole-4-carboxamide

C18H17ClN4O — CID 20973796

IUPACN-benzyl-1-(3-chlorophenyl)-N-ethyltriazole-4-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1cn(-c2cccc(Cl)c2)nn1
InChIInChI=1S/C18H17ClN4O/c1-2-22(12-14-7-4-3-5-8-14)18(24)17-13-23(21-20-17)16-10-6-9-15(19)11-16/h3-11,13H,2,12H2,1H3
InChIKeyAWXWNBCTFVZSSB-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.58
Rot. Bonds5

About N-benzyl-1-(3-chlorophenyl)-N-ethyltriazole-4-carboxamide

N-benzyl-1-(3-chlorophenyl)-N-ethyltriazole-4-carboxamide (PubChem CID 20973796) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is N-benzyl-1-(3-chlorophenyl)-N-ethyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(3-chlorophenyl)-N-ethyltriazole-4-carboxamide
PubChem CID20973796
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC NameN-benzyl-1-(3-chlorophenyl)-N-ethyltriazole-4-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1cn(-c2cccc(Cl)c2)nn1
InChIInChI=1S/C18H17ClN4O/c1-2-22(12-14-7-4-3-5-8-14)18(24)17-13-23(21-20-17)16-10-6-9-15(19)11-16/h3-11,13H,2,12H2,1H3
InChIKeyAWXWNBCTFVZSSB-UHFFFAOYSA-N
XLogP3.58
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid
CID 155540444
[(1R)-2-(4-chlorophenyl)-1-[(1-phenyltriazole-4-carbonyl)amino]ethyl]boronic acid
CID 155552083
[1-(3-chloro-4-methylphenyl)-1H-1,2,3-triazol-4-yl](4-fluorophenyl)methanone
CID 1480015
[1-(3-chloro-4-methylphenyl)-1H-1,2,3-triazol-4-yl][4-(4-methylpiperazino)phenyl]methanone
CID 1480020
1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-methyl-4-(4-methylphenyl)piperazine
CID 24818888
N-(1-cyclohexylpiperidin-4-yl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 127396636
Tert-butyl 4-[1-[2-chloro-4-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate
CID 155517636
Tert-butyl 4-[1-[4-chloro-3-(trifluoromethyl)phenyl]triazole-4-carbonyl]piperazine-1-carboxylate
CID 155525761
1-(4-methylphenyl)-N-(1-propan-2-ylpiperidin-4-yl)triazole-4-carboxamide
CID 162661301
N-(3-chlorophenyl)-N,5-dimethyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 850678
N-((1-benzylpiperidin-4-yl)methyl)-1-(2-chlorobenzyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
CID 42288352
1-benzyl-N-phenyltriazole-4-carboxamide
CID 16063411

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(3-chlorophenyl)-N-ethyltriazole-4-carboxamide?
The IUPAC name of N-benzyl-1-(3-chlorophenyl)-N-ethyltriazole-4-carboxamide (CID 20973796) is N-benzyl-1-(3-chlorophenyl)-N-ethyltriazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-(3-chlorophenyl)-N-ethyltriazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-(3-chlorophenyl)-N-ethyltriazole-4-carboxamide is CCN(Cc1ccccc1)C(=O)c1cn(-c2cccc(Cl)c2)nn1.
What is the InChIKey of N-benzyl-1-(3-chlorophenyl)-N-ethyltriazole-4-carboxamide?
The InChIKey is AWXWNBCTFVZSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-2-22(12-14-7-4-3-5-8-14)18(24)17-13-23(21-20-17)16-10-6-9-15(19)11-16/h3-11,13H,2,12H2,1H3.
What are the key properties of N-benzyl-1-(3-chlorophenyl)-N-ethyltriazole-4-carboxamide?
N-benzyl-1-(3-chlorophenyl)-N-ethyltriazole-4-carboxamide has a molecular weight of 340.81 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(3-chlorophenyl)-N-ethyltriazole-4-carboxamide is sourced from PubChem (CID 20973796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).