3-[3-amino-6-(4-aminophenyl)-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-1,2,4-triazole-5-carboxylic acid

C20H15N7O4 — CID 118592055

IUPAC3-[3-amino-6-(4-aminophenyl)-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-1,2,4-triazole-5-carboxylic acid
SMILESNc1ccc(-c2nc(-c3n[nH]c(C(=O)O)n3)c(N)nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H15N7O4/c21-12-7-5-10(6-8-12)13-14(9-1-3-11(4-2-9)19(28)29)24-16(22)15(23-13)17-25-18(20(30)31)27-26-17/h1-8H,21H2,(H2,22,24)(H,28,29)(H,30,31)(H,25,26,27)
InChIKeyVXYWODMJLNOVBL-UHFFFAOYSA-N
MW417.39 g/mol
LogP2.16
Rot. Bonds5

About 3-[3-amino-6-(4-aminophenyl)-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-1,2,4-triazole-5-carboxylic acid

3-[3-amino-6-(4-aminophenyl)-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 118592055) has the molecular formula C20H15N7O4 and a molecular weight of 417.39 g/mol. Its IUPAC name is 3-[3-amino-6-(4-aminophenyl)-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-amino-6-(4-aminophenyl)-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-1,2,4-triazole-5-carboxylic acid
PubChem CID118592055
Molecular FormulaC20H15N7O4
Molecular Weight417.39 g/mol
Exact Mass417.12
IUPAC Name3-[3-amino-6-(4-aminophenyl)-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-1,2,4-triazole-5-carboxylic acid
SMILESNc1ccc(-c2nc(-c3n[nH]c(C(=O)O)n3)c(N)nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H15N7O4/c21-12-7-5-10(6-8-12)13-14(9-1-3-11(4-2-9)19(28)29)24-16(22)15(23-13)17-25-18(20(30)31)27-26-17/h1-8H,21H2,(H2,22,24)(H,28,29)(H,30,31)(H,25,26,27)
InChIKeyVXYWODMJLNOVBL-UHFFFAOYSA-N
XLogP2.16
TPSA193.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-6-(4-aminophenyl)-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-1,2,4-triazole-5-carboxylic acid?
The IUPAC name of 3-[3-amino-6-(4-aminophenyl)-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-1,2,4-triazole-5-carboxylic acid (CID 118592055) is 3-[3-amino-6-(4-aminophenyl)-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-1,2,4-triazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-amino-6-(4-aminophenyl)-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-1,2,4-triazole-5-carboxylic acid?
The canonical SMILES for 3-[3-amino-6-(4-aminophenyl)-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-1,2,4-triazole-5-carboxylic acid is Nc1ccc(-c2nc(-c3n[nH]c(C(=O)O)n3)c(N)nc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 3-[3-amino-6-(4-aminophenyl)-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-1,2,4-triazole-5-carboxylic acid?
The InChIKey is VXYWODMJLNOVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N7O4/c21-12-7-5-10(6-8-12)13-14(9-1-3-11(4-2-9)19(28)29)24-16(22)15(23-13)17-25-18(20(30)31)27-26-17/h1-8H,21H2,(H2,22,24)(H,28,29)(H,30,31)(H,25,26,27).
What are the key properties of 3-[3-amino-6-(4-aminophenyl)-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-1,2,4-triazole-5-carboxylic acid?
3-[3-amino-6-(4-aminophenyl)-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 417.39 g/mol, XLogP of 2.16, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-6-(4-aminophenyl)-5-(4-carboxyphenyl)pyrazin-2-yl]-1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 118592055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).