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

C20H22N6O2 — CID 20853713

IUPAC5-amino-N-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)Cn1nnc(C(=O)NCc2ccccc2)c1N
InChIInChI=1S/C20H22N6O2/c1-13-7-6-8-14(2)17(13)23-16(27)12-26-19(21)18(24-25-26)20(28)22-11-15-9-4-3-5-10-15/h3-10H,11-12,21H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyIRJAGZUEDAEXBH-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.05
Rot. Bonds6

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

5-amino-N-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide (PubChem CID 20853713) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 5-amino-N-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
PubChem CID20853713
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name5-amino-N-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)Cn1nnc(C(=O)NCc2ccccc2)c1N
InChIInChI=1S/C20H22N6O2/c1-13-7-6-8-14(2)17(13)23-16(27)12-26-19(21)18(24-25-26)20(28)22-11-15-9-4-3-5-10-15/h3-10H,11-12,21H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyIRJAGZUEDAEXBH-UHFFFAOYSA-N
XLogP2.05
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-1-(2-anilino-2-oxoethyl)-N-benzyltriazole-4-carboxamide
CID 6619515
5-amino-N-benzyl-1-[(2-methylphenyl)methyl]triazole-4-carboxamide
CID 20862522
5-amino-N-[(3-methoxyphenyl)methyl]-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 2134784
5-amino-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 11957258
5-amino-N-benzyl-1-(2-methylphenyl)triazole-4-carboxamide
CID 17015755
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62055047
5-amino-1-[2-(3-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 20853654
5-amino-1-(2-anilino-2-oxoethyl)-N-(2-phenylethyl)triazole-4-carboxamide
CID 20853607
5-amino-1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide
CID 20853801
5-amino-N-[(4-methoxyphenyl)methyl]-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 46252907
5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 20923639
5-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 7183450

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide (CID 20853713) is 5-amino-N-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide is Cc1cccc(C)c1NC(=O)Cn1nnc(C(=O)NCc2ccccc2)c1N.
What is the InChIKey of 5-amino-N-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide?
The InChIKey is IRJAGZUEDAEXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-13-7-6-8-14(2)17(13)23-16(27)12-26-19(21)18(24-25-26)20(28)22-11-15-9-4-3-5-10-15/h3-10H,11-12,21H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of 5-amino-N-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide?
5-amino-N-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide has a molecular weight of 378.44 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide is sourced from PubChem (CID 20853713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).