5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)triazole-4-carboxamide

C20H22N6O3 — CID 20853783

IUPAC5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)triazole-4-carboxamide
SMILESCOc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cc(C)cc(C)c2)c1N
InChIInChI=1S/C20H22N6O3/c1-12-8-13(2)10-14(9-12)22-17(27)11-26-19(21)18(24-25-26)20(28)23-15-6-4-5-7-16(15)29-3/h4-10H,11,21H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyLTWGWJSXLSKYAI-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.38
Rot. Bonds6

About 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)triazole-4-carboxamide

5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)triazole-4-carboxamide (PubChem CID 20853783) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)triazole-4-carboxamide
PubChem CID20853783
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)triazole-4-carboxamide
SMILESCOc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cc(C)cc(C)c2)c1N
InChIInChI=1S/C20H22N6O3/c1-12-8-13(2)10-14(9-12)22-17(27)11-26-19(21)18(24-25-26)20(28)23-15-6-4-5-7-16(15)29-3/h4-10H,11,21H2,1-3H3,(H,22,27)(H,23,28)
InChIKeyLTWGWJSXLSKYAI-UHFFFAOYSA-N
XLogP2.38
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-1-[(4-bromo-2-fluoro-phenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide
CID 2135890
5-amino-N-(3-methoxyphenyl)-1-phenethyl-triazole-4-carboxamide
CID 5309881
5-amino-1-{2-[(2-methoxyphenyl)amino]-2-oxoethyl}-N-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
CID 2134291
5-amino-1-(3-methoxybenzyl)-N-(2-methoxy-5-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
CID 2135887
5-amino-N-(5-chloro-2-methoxyphenyl)-1-(3-methoxybenzyl)-1H-1,2,3-triazole-4-carboxamide
CID 2135888
5-amino-N-(2,5-dimethoxyphenyl)-1-(2-phenylethyl)triazole-4-carboxamide
CID 2135896
5-amino-N-(2-methoxy-5-methylphenyl)-1-(2-phenylethyl)triazole-4-carboxamide
CID 2135897
5-amino-1-{2-[(4-ethoxyphenyl)amino]-2-oxoethyl}-N-(2-methoxybenzyl)-1H-1,2,3-triazole-4-carboxamide
CID 3237012
5-amino-1-{2-[(2-ethoxyphenyl)amino]-2-oxoethyl}-N-(4-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
CID 3237666
5-amino-N-(2-chlorophenyl)-1-{2-[(2-ethoxyphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxamide
CID 3238309
5-amino-1-{2-[(3-methoxyphenyl)amino]-2-oxoethyl}-N-phenyl-1H-1,2,3-triazole-4-carboxamide
CID 3241488
5-amino-1-{[(2-methoxyphenyl)carbamoyl]methyl}-N-phenyl-1H-1,2,3-triazole-4-carboxamide
CID 3243247

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)triazole-4-carboxamide (CID 20853783) is 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)triazole-4-carboxamide is COc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cc(C)cc(C)c2)c1N.
What is the InChIKey of 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)triazole-4-carboxamide?
The InChIKey is LTWGWJSXLSKYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-12-8-13(2)10-14(9-12)22-17(27)11-26-19(21)18(24-25-26)20(28)23-15-6-4-5-7-16(15)29-3/h4-10H,11,21H2,1-3H3,(H,22,27)(H,23,28).
What are the key properties of 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)triazole-4-carboxamide?
5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)triazole-4-carboxamide has a molecular weight of 394.44 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-methoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 20853783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).