1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide

C22H24ClN5O2 — CID 53366285

IUPAC1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1nnn(CC(=O)NCCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H24ClN5O2/c1-14-5-4-6-15(2)20(14)25-22(30)21-16(3)28(27-26-21)13-19(29)24-12-11-17-7-9-18(23)10-8-17/h4-10H,11-13H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyFOGNLOPTFBRDJF-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.47
Rot. Bonds7

About 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide

1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 53366285) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID53366285
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC Name1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1nnn(CC(=O)NCCc2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H24ClN5O2/c1-14-5-4-6-15(2)20(14)25-22(30)21-16(3)28(27-26-21)13-19(29)24-12-11-17-7-9-18(23)10-8-17/h4-10H,11-13H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyFOGNLOPTFBRDJF-UHFFFAOYSA-N
XLogP3.47
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(5-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53366278
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335295
1-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
CID 53335059
N-(2,6-dimethylphenyl)-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366030
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335460
1-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365971
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62055047
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335050
1-[2-(4-chlorophenyl)ethyl]-3-(2,6-dimethylphenyl)thiourea
CID 23855604
1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2,5-dichlorophenyl)-5-methyltriazole-4-carboxamide
CID 53335370
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 53335473
1-[2-(3-acetylanilino)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335238

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide (CID 53366285) is 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide is Cc1cccc(C)c1NC(=O)c1nnn(CC(=O)NCCc2ccc(Cl)cc2)c1C.
What is the InChIKey of 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is FOGNLOPTFBRDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c1-14-5-4-6-15(2)20(14)25-22(30)21-16(3)28(27-26-21)13-19(29)24-12-11-17-7-9-18(23)10-8-17/h4-10H,11-13H2,1-3H3,(H,24,29)(H,25,30).
What are the key properties of 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide?
1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 425.92 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 53366285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).