2-(3-chlorophenyl)-N,5-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]triazole-4-carboxamide

C20H20ClN5O2 — CID 38746531

IUPAC2-(3-chlorophenyl)-N,5-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]triazole-4-carboxamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)c2nn(-c3cccc(Cl)c3)nc2C)cc1
InChIInChI=1S/C20H20ClN5O2/c1-13-18(24-26(23-13)17-6-4-5-16(21)11-17)20(28)25(3)12-14-7-9-15(10-8-14)19(27)22-2/h4-11H,12H2,1-3H3,(H,22,27)
InChIKeyPVALMRTXCAJLGT-UHFFFAOYSA-N
MW397.87 g/mol
LogP2.86
Rot. Bonds5

About 2-(3-chlorophenyl)-N,5-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]triazole-4-carboxamide

2-(3-chlorophenyl)-N,5-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 38746531) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N,5-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N,5-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]triazole-4-carboxamide
PubChem CID38746531
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name2-(3-chlorophenyl)-N,5-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]triazole-4-carboxamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)c2nn(-c3cccc(Cl)c3)nc2C)cc1
InChIInChI=1S/C20H20ClN5O2/c1-13-18(24-26(23-13)17-6-4-5-16(21)11-17)20(28)25(3)12-14-7-9-15(10-8-14)19(27)22-2/h4-11H,12H2,1-3H3,(H,22,27)
InChIKeyPVALMRTXCAJLGT-UHFFFAOYSA-N
XLogP2.86
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chlorophenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,5-dimethyltriazole-4-carboxamide
CID 78863382
2-(3-chlorophenyl)-5-methyl-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 9455454
2-(3-chlorophenyl)-5-methyl-N-prop-2-ynyltriazole-4-carboxamide
CID 30601244
2-(3-chlorophenyl)-N-(2-ethoxyethyl)-5-methyltriazole-4-carboxamide
CID 78903143
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]naphthalene-2-carboxamide
CID 8964487
1-(2-chlorophenyl)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]pyrazole-3-carboxamide
CID 49324924
2-(3-chlorophenyl)-5-methyl-N-(2-oxo-2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 78901049
2-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 9404832
1-benzyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-3-phenylpyrazole-4-carboxamide
CID 38746467
6-chloro-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-3-carboxamide
CID 41433756
N,6-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 24504674
2-(3-chlorophenyl)-5-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]triazole-4-carboxamide
CID 26955251

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N,5-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-N,5-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]triazole-4-carboxamide (CID 38746531) is 2-(3-chlorophenyl)-N,5-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N,5-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-N,5-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]triazole-4-carboxamide is CNC(=O)c1ccc(CN(C)C(=O)c2nn(-c3cccc(Cl)c3)nc2C)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-N,5-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is PVALMRTXCAJLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-13-18(24-26(23-13)17-6-4-5-16(21)11-17)20(28)25(3)12-14-7-9-15(10-8-14)19(27)22-2/h4-11H,12H2,1-3H3,(H,22,27).
What are the key properties of 2-(3-chlorophenyl)-N,5-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]triazole-4-carboxamide?
2-(3-chlorophenyl)-N,5-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 397.87 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N,5-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 38746531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).