1-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide

C23H27N5O2 — CID 53366045

IUPAC1-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
SMILESCc1ccc(NC(=O)Cn2nnc(C(=O)Nc3c(C)cc(C)cc3C)c2C)c(C)c1
InChIInChI=1S/C23H27N5O2/c1-13-7-8-19(15(3)9-13)24-20(29)12-28-18(6)22(26-27-28)23(30)25-21-16(4)10-14(2)11-17(21)5/h7-11H,12H2,1-6H3,(H,24,29)(H,25,30)
InChIKeyGKVDBVRCDUSDEV-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.02
Rot. Bonds5

About 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide

1-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide (PubChem CID 53366045) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
PubChem CID53366045
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name1-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
SMILESCc1ccc(NC(=O)Cn2nnc(C(=O)Nc3c(C)cc(C)cc3C)c2C)c(C)c1
InChIInChI=1S/C23H27N5O2/c1-13-7-8-19(15(3)9-13)24-20(29)12-28-18(6)22(26-27-28)23(30)25-21-16(4)10-14(2)11-17(21)5/h7-11H,12H2,1-6H3,(H,24,29)(H,25,30)
InChIKeyGKVDBVRCDUSDEV-UHFFFAOYSA-N
XLogP4.02
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-chloroanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335047
1-[2-(4-chloroanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
CID 53335059
1-[2-(2-ethoxyanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
CID 53366130
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335073
1-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-(2,6-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53365971
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
CID 53335085
5-amino-1-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)triazole-4-carboxamide
CID 20923677
N-(2-chloro-4-methylphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53334981
N-(3,4-difluorophenyl)-1-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53366155
1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53366137
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335352
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53366290

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide?
The IUPAC name of 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide (CID 53366045) is 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide is Cc1ccc(NC(=O)Cn2nnc(C(=O)Nc3c(C)cc(C)cc3C)c2C)c(C)c1.
What is the InChIKey of 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide?
The InChIKey is GKVDBVRCDUSDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-13-7-8-19(15(3)9-13)24-20(29)12-28-18(6)22(26-27-28)23(30)25-21-16(4)10-14(2)11-17(21)5/h7-11H,12H2,1-6H3,(H,24,29)(H,25,30).
What are the key properties of 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide?
1-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 53366045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).