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

C20H22N6O3 — CID 46252907

IUPAC5-amino-N-[(4-methoxyphenyl)methyl]-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2nnn(CC(=O)Nc3cccc(C)c3)c2N)cc1
InChIInChI=1S/C20H22N6O3/c1-13-4-3-5-15(10-13)23-17(27)12-26-19(21)18(24-25-26)20(28)22-11-14-6-8-16(29-2)9-7-14/h3-10H,11-12,21H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyLQYCBNRTMICYKO-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.75
Rot. Bonds7

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

5-amino-N-[(4-methoxyphenyl)methyl]-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide (PubChem CID 46252907) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 5-amino-N-[(4-methoxyphenyl)methyl]-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(4-methoxyphenyl)methyl]-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
PubChem CID46252907
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name5-amino-N-[(4-methoxyphenyl)methyl]-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2nnn(CC(=O)Nc3cccc(C)c3)c2N)cc1
InChIInChI=1S/C20H22N6O3/c1-13-4-3-5-15(10-13)23-17(27)12-26-19(21)18(24-25-26)20(28)22-11-14-6-8-16(29-2)9-7-14/h3-10H,11-12,21H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyLQYCBNRTMICYKO-UHFFFAOYSA-N
XLogP1.75
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 20923639
5-amino-1-[2-(3-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 20853654
5-amino-1-(2-anilino-2-oxoethyl)-N-benzyltriazole-4-carboxamide
CID 6619515
5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 20853663
5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)triazole-4-carboxamide
CID 20923781
5-amino-N-[(3-methoxyphenyl)methyl]-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 2134784
N-[(4-methoxyphenyl)methyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 7973630
5-amino-N-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20853713
5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 16798697
5-amino-N-(4-ethoxyphenyl)-1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20853622
5-amino-N-(3,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 20862642
5-amino-N-(2,5-dimethoxyphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923682

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(4-methoxyphenyl)methyl]-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-[(4-methoxyphenyl)methyl]-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide (CID 46252907) is 5-amino-N-[(4-methoxyphenyl)methyl]-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[(4-methoxyphenyl)methyl]-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[(4-methoxyphenyl)methyl]-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide is COc1ccc(CNC(=O)c2nnn(CC(=O)Nc3cccc(C)c3)c2N)cc1.
What is the InChIKey of 5-amino-N-[(4-methoxyphenyl)methyl]-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
The InChIKey is LQYCBNRTMICYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-13-4-3-5-15(10-13)23-17(27)12-26-19(21)18(24-25-26)20(28)22-11-14-6-8-16(29-2)9-7-14/h3-10H,11-12,21H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of 5-amino-N-[(4-methoxyphenyl)methyl]-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
5-amino-N-[(4-methoxyphenyl)methyl]-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide has a molecular weight of 394.44 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(4-methoxyphenyl)methyl]-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide is sourced from PubChem (CID 46252907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).