1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide

C20H18ClN5O4 — CID 53335184

IUPAC1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)c2C)c(Cl)c1
InChIInChI=1S/C20H18ClN5O4/c1-11-3-5-15(14(21)7-11)23-20(28)19-12(2)26(25-24-19)9-18(27)22-13-4-6-16-17(8-13)30-10-29-16/h3-8H,9-10H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyQVGMKIRDMTTYSO-UHFFFAOYSA-N
MW427.85 g/mol
LogP3.17
Rot. Bonds5

About 1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide

1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 53335184) has the molecular formula C20H18ClN5O4 and a molecular weight of 427.85 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID53335184
Molecular FormulaC20H18ClN5O4
Molecular Weight427.85 g/mol
Exact Mass427.10
IUPAC Name1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)c2C)c(Cl)c1
InChIInChI=1S/C20H18ClN5O4/c1-11-3-5-15(14(21)7-11)23-20(28)19-12(2)26(25-24-19)9-18(27)22-13-4-6-16-17(8-13)30-10-29-16/h3-8H,9-10H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyQVGMKIRDMTTYSO-UHFFFAOYSA-N
XLogP3.17
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.85
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335073
N-(2-chloro-4-methylphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53334981
1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335107
N-(2-chloro-4-methylphenyl)-5-methyl-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53365946
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335287
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
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 53366300
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
CID 53335085
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-bromo-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53366309
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335047
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(2,4-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 53335365

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide (CID 53335184) is 1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide is Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)c2C)c(Cl)c1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is QVGMKIRDMTTYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O4/c1-11-3-5-15(14(21)7-11)23-20(28)19-12(2)26(25-24-19)9-18(27)22-13-4-6-16-17(8-13)30-10-29-16/h3-8H,9-10H2,1-2H3,(H,22,27)(H,23,28).
What are the key properties of 1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide?
1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 427.85 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 53335184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).