5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide

C21H24N6O3 — CID 7180002

IUPAC5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
SMILESCCOc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)cc1
InChIInChI=1S/C21H24N6O3/c1-2-30-17-10-8-16(9-11-17)24-18(28)14-27-20(22)19(25-26-27)21(29)23-13-12-15-6-4-3-5-7-15/h3-11H,2,12-14,22H2,1H3,(H,23,29)(H,24,28)
InChIKeyMVWZXLWYIKIFTR-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.87
Rot. Bonds9

About 5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide

5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide (PubChem CID 7180002) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
PubChem CID7180002
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
SMILESCCOc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)cc1
InChIInChI=1S/C21H24N6O3/c1-2-30-17-10-8-16(9-11-17)24-18(28)14-27-20(22)19(25-26-27)21(29)23-13-12-15-6-4-3-5-7-15/h3-11H,2,12-14,22H2,1H3,(H,23,29)(H,24,28)
InChIKeyMVWZXLWYIKIFTR-UHFFFAOYSA-N
XLogP1.87
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-1-(2-anilino-2-oxoethyl)-N-(2-phenylethyl)triazole-4-carboxamide
CID 20853607
5-amino-N-(4-ethoxyphenyl)-1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20853622
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-(2,4-dimethylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 7183450
5-amino-1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide
CID 20923798
5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-phenyltriazole-4-carboxamide
CID 22423731
methyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate
CID 4610938
5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 20853663
5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide
CID 2135667
N-(4-ethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53365804
N-(4-ethoxyphenyl)-5-methyl-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]triazole-4-carboxamide
CID 53335389

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide (CID 7180002) is 5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide is CCOc1ccc(NC(=O)Cn2nnc(C(=O)NCCc3ccccc3)c2N)cc1.
What is the InChIKey of 5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide?
The InChIKey is MVWZXLWYIKIFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-2-30-17-10-8-16(9-11-17)24-18(28)14-27-20(22)19(25-26-27)21(29)23-13-12-15-6-4-3-5-7-15/h3-11H,2,12-14,22H2,1H3,(H,23,29)(H,24,28).
What are the key properties of 5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide?
5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-(4-ethoxyanilino)-2-oxoethyl]-N-(2-phenylethyl)triazole-4-carboxamide is sourced from PubChem (CID 7180002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).