5-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide

C20H20N6O6 — CID 20923601

IUPAC5-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)c2N)c(OC)c1
InChIInChI=1S/C20H20N6O6/c1-29-12-4-5-13(15(8-12)30-2)23-20(28)18-19(21)26(25-24-18)9-17(27)22-11-3-6-14-16(7-11)32-10-31-14/h3-8H,9-10,21H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyQPVFVUHPGPSKQT-UHFFFAOYSA-N
MW440.42 g/mol
LogP1.50
Rot. Bonds7

About 5-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide

5-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide (PubChem CID 20923601) has the molecular formula C20H20N6O6 and a molecular weight of 440.42 g/mol. Its IUPAC name is 5-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide
PubChem CID20923601
Molecular FormulaC20H20N6O6
Molecular Weight440.42 g/mol
Exact Mass440.14
IUPAC Name5-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)c2N)c(OC)c1
InChIInChI=1S/C20H20N6O6/c1-29-12-4-5-13(15(8-12)30-2)23-20(28)18-19(21)26(25-24-18)9-17(27)22-11-3-6-14-16(7-11)32-10-31-14/h3-8H,9-10,21H2,1-2H3,(H,22,27)(H,23,28)
InChIKeyQPVFVUHPGPSKQT-UHFFFAOYSA-N
XLogP1.50
TPSA151.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

5-amino-1-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide
CID 20923599
5-amino-N-(2,4-dimethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923600
5-amino-N-(2,5-dimethoxyphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923682
1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)urea
CID 17378932
5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)triazole-4-carboxamide
CID 20923781
1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335184
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-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide
CID 16800036
5-amino-N-(4-fluorophenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923628
1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335114
5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(2,5-dimethylphenyl)triazole-4-carboxamide
CID 20923831

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide (CID 20923601) is 5-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide is COc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc4c(c3)OCO4)c2N)c(OC)c1.
What is the InChIKey of 5-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide?
The InChIKey is QPVFVUHPGPSKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O6/c1-29-12-4-5-13(15(8-12)30-2)23-20(28)18-19(21)26(25-24-18)9-17(27)22-11-3-6-14-16(7-11)32-10-31-14/h3-8H,9-10,21H2,1-2H3,(H,22,27)(H,23,28).
What are the key properties of 5-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide?
5-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide has a molecular weight of 440.42 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 20923601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).