1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide

C21H22ClN5O2 — CID 53365934

IUPAC1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1cccc(NC(=O)c2nnn(CC(=O)NCc3ccccc3Cl)c2C)c1C
InChIInChI=1S/C21H22ClN5O2/c1-13-7-6-10-18(14(13)2)24-21(29)20-15(3)27(26-25-20)12-19(28)23-11-16-8-4-5-9-17(16)22/h4-10H,11-12H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyRVWDCZUVGKTPHA-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.43
Rot. Bonds6

About 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide

1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 53365934) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID53365934
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1cccc(NC(=O)c2nnn(CC(=O)NCc3ccccc3Cl)c2C)c1C
InChIInChI=1S/C21H22ClN5O2/c1-13-7-6-10-18(14(13)2)24-21(29)20-15(3)27(26-25-20)12-19(28)23-11-16-8-4-5-9-17(16)22/h4-10H,11-12H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyRVWDCZUVGKTPHA-UHFFFAOYSA-N
XLogP3.43
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(3,4-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 53365933
N-[(2-chlorophenyl)methyl]-N'-(2,3-dimethylphenyl)propanediamide
CID 108946597
ethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate
CID 53365898
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 53366300
1-[2-(2,5-difluoroanilino)-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365917
N-(2-ethylphenyl)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366240
N-(3-chloro-2-methylphenyl)-1-[2-(2,4-difluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53365974
N-[(2-chlorophenyl)methyl]-2-(2,3-dimethylanilino)acetamide
CID 26416416
5-amino-N-(2,3-dimethylphenyl)-1-[2-(4-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20853818
5-chloro-1-[(2-chlorophenyl)methyl]-N-(2,3-dimethylphenyl)-3-methylpyrazole-4-carboxamide
CID 29200021
1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53366234
2-(4-amino-3,5-dimethylpyrazol-1-yl)-N-[(2-chlorophenyl)methyl]acetamide
CID 43445326

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide (CID 53365934) is 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide is Cc1cccc(NC(=O)c2nnn(CC(=O)NCc3ccccc3Cl)c2C)c1C.
What is the InChIKey of 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is RVWDCZUVGKTPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-13-7-6-10-18(14(13)2)24-21(29)20-15(3)27(26-25-20)12-19(28)23-11-16-8-4-5-9-17(16)22/h4-10H,11-12H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide?
1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 53365934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).