2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-5-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-3-(4-methylphenyl)benzoic acid

C25H24N6O4 — CID 68760793

IUPAC2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-5-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-3-(4-methylphenyl)benzoic acid
SMILESCOC(C)c1ncnn1-c1cc(C(=O)O)c(C(C(N)=O)c2cnccn2)c(-c2ccc(C)cc2)c1
InChIInChI=1S/C25H24N6O4/c1-14-4-6-16(7-5-14)18-10-17(31-24(15(2)35-3)29-13-30-31)11-19(25(33)34)21(18)22(23(26)32)20-12-27-8-9-28-20/h4-13,15,22H,1-3H3,(H2,26,32)(H,33,34)
InChIKeyGPHFDTSGEZVXIY-UHFFFAOYSA-N
MW472.51 g/mol
LogP3.06
Rot. Bonds8

About 2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-5-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-3-(4-methylphenyl)benzoic acid

2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-5-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-3-(4-methylphenyl)benzoic acid (PubChem CID 68760793) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is 2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-5-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-3-(4-methylphenyl)benzoic acid.

Molecular Properties

Compound Name2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-5-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-3-(4-methylphenyl)benzoic acid
PubChem CID68760793
Molecular FormulaC25H24N6O4
Molecular Weight472.51 g/mol
Exact Mass472.19
IUPAC Name2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-5-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-3-(4-methylphenyl)benzoic acid
SMILESCOC(C)c1ncnn1-c1cc(C(=O)O)c(C(C(N)=O)c2cnccn2)c(-c2ccc(C)cc2)c1
InChIInChI=1S/C25H24N6O4/c1-14-4-6-16(7-5-14)18-10-17(31-24(15(2)35-3)29-13-30-31)11-19(25(33)34)21(18)22(23(26)32)20-12-27-8-9-28-20/h4-13,15,22H,1-3H3,(H2,26,32)(H,33,34)
InChIKeyGPHFDTSGEZVXIY-UHFFFAOYSA-N
XLogP3.06
TPSA146.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-5-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-3-(4-methylphenyl)benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-5-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-3-(4-methylphenyl)benzoic acid?
The IUPAC name of 2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-5-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-3-(4-methylphenyl)benzoic acid (CID 68760793) is 2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-5-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-3-(4-methylphenyl)benzoic acid.
What is the SMILES notation for 2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-5-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-3-(4-methylphenyl)benzoic acid?
The canonical SMILES for 2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-5-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-3-(4-methylphenyl)benzoic acid is COC(C)c1ncnn1-c1cc(C(=O)O)c(C(C(N)=O)c2cnccn2)c(-c2ccc(C)cc2)c1.
What is the InChIKey of 2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-5-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-3-(4-methylphenyl)benzoic acid?
The InChIKey is GPHFDTSGEZVXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4/c1-14-4-6-16(7-5-14)18-10-17(31-24(15(2)35-3)29-13-30-31)11-19(25(33)34)21(18)22(23(26)32)20-12-27-8-9-28-20/h4-13,15,22H,1-3H3,(H2,26,32)(H,33,34).
What are the key properties of 2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-5-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-3-(4-methylphenyl)benzoic acid?
2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-5-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-3-(4-methylphenyl)benzoic acid has a molecular weight of 472.51 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-5-[5-(1-methoxyethyl)-1,2,4-triazol-1-yl]-3-(4-methylphenyl)benzoic acid is sourced from PubChem (CID 68760793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).