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

C20H22N6O3 — CID 3237666

IUPAC5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide
SMILESCCOc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccc(C)cc2)c1N
InChIInChI=1S/C20H22N6O3/c1-3-29-16-7-5-4-6-15(16)23-17(27)12-26-19(21)18(24-25-26)20(28)22-14-10-8-13(2)9-11-14/h4-11H,3,12,21H2,1-2H3,(H,22,28)(H,23,27)
InChIKeySOMOXYDLSNVMID-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.46
Rot. Bonds7

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

5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide (PubChem CID 3237666) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide
PubChem CID3237666
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide
SMILESCCOc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccc(C)cc2)c1N
InChIInChI=1S/C20H22N6O3/c1-3-29-16-7-5-4-6-15(16)23-17(27)12-26-19(21)18(24-25-26)20(28)22-14-10-8-13(2)9-11-14/h4-11H,3,12,21H2,1-2H3,(H,22,28)(H,23,27)
InChIKeySOMOXYDLSNVMID-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
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-(2-ethoxyanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide (CID 3237666) is 5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide is CCOc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccc(C)cc2)c1N.
What is the InChIKey of 5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide?
The InChIKey is SOMOXYDLSNVMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-3-29-16-7-5-4-6-15(16)23-17(27)12-26-19(21)18(24-25-26)20(28)22-14-10-8-13(2)9-11-14/h4-11H,3,12,21H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of 5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide?
5-amino-1-[2-(2-ethoxyanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide has a molecular weight of 394.44 g/mol, XLogP of 2.46, 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-(2-ethoxyanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 3237666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).