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

C21H24N6O3 — CID 20853792

IUPAC5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-ethoxyphenyl)triazole-4-carboxamide
SMILESCCOc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cc(C)cc(C)c2)c1N
InChIInChI=1S/C21H24N6O3/c1-4-30-17-8-6-5-7-16(17)24-21(29)19-20(22)27(26-25-19)12-18(28)23-15-10-13(2)9-14(3)11-15/h5-11H,4,12,22H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyYCZZUYILNQZOHJ-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.77
Rot. Bonds7

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

5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-ethoxyphenyl)triazole-4-carboxamide (PubChem CID 20853792) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-ethoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-ethoxyphenyl)triazole-4-carboxamide
PubChem CID20853792
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-ethoxyphenyl)triazole-4-carboxamide
SMILESCCOc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cc(C)cc(C)c2)c1N
InChIInChI=1S/C21H24N6O3/c1-4-30-17-8-6-5-7-16(17)24-21(29)19-20(22)27(26-25-19)12-18(28)23-15-10-13(2)9-14(3)11-15/h5-11H,4,12,22H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyYCZZUYILNQZOHJ-UHFFFAOYSA-N
XLogP2.77
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-ethoxyphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-ethoxyphenyl)triazole-4-carboxamide (CID 20853792) is 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-ethoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-ethoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-ethoxyphenyl)triazole-4-carboxamide is CCOc1ccccc1NC(=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-ethoxyphenyl)triazole-4-carboxamide?
The InChIKey is YCZZUYILNQZOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-4-30-17-8-6-5-7-16(17)24-21(29)19-20(22)27(26-25-19)12-18(28)23-15-10-13(2)9-14(3)11-15/h5-11H,4,12,22H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of 5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-ethoxyphenyl)triazole-4-carboxamide?
5-amino-1-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-(2-ethoxyphenyl)triazole-4-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 2.77, 7 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-ethoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 20853792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).