3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]benzoic acid

C21H15N7O2 — CID 135241396

IUPAC3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]benzoic acid
SMILESN#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(=O)O)c4)nn3)nc(N)n2)c1
InChIInChI=1S/C21H15N7O2/c22-10-13-3-1-5-15(7-13)17-9-18(25-21(23)24-17)19-12-28(27-26-19)11-14-4-2-6-16(8-14)20(29)30/h1-9,12H,11H2,(H,29,30)(H2,23,24,25)
InChIKeyRPASLHVPMMCELQ-UHFFFAOYSA-N
MW397.40 g/mol
LogP2.60
Rot. Bonds5

About 3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]benzoic acid

3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]benzoic acid (PubChem CID 135241396) has the molecular formula C21H15N7O2 and a molecular weight of 397.40 g/mol. Its IUPAC name is 3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]benzoic acid
PubChem CID135241396
Molecular FormulaC21H15N7O2
Molecular Weight397.40 g/mol
Exact Mass397.13
IUPAC Name3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]benzoic acid
SMILESN#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(=O)O)c4)nn3)nc(N)n2)c1
InChIInChI=1S/C21H15N7O2/c22-10-13-3-1-5-15(7-13)17-9-18(25-21(23)24-17)19-12-28(27-26-19)11-14-4-2-6-16(8-14)20(29)30/h1-9,12H,11H2,(H,29,30)(H2,23,24,25)
InChIKeyRPASLHVPMMCELQ-UHFFFAOYSA-N
XLogP2.60
TPSA143.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]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 3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]benzoic acid (CID 135241396) is 3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]benzoic acid is N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(=O)O)c4)nn3)nc(N)n2)c1.
What is the InChIKey of 3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]benzoic acid?
The InChIKey is RPASLHVPMMCELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N7O2/c22-10-13-3-1-5-15(7-13)17-9-18(25-21(23)24-17)19-12-28(27-26-19)11-14-4-2-6-16(8-14)20(29)30/h1-9,12H,11H2,(H,29,30)(H2,23,24,25).
What are the key properties of 3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]benzoic acid?
3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]benzoic acid has a molecular weight of 397.40 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 135241396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).