4-(1,3,5-triazin-2-yl)benzoic acid

C10H7N3O2 — CID 21314401

IUPAC4-(1,3,5-triazin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ncncn2)cc1
InChIInChI=1S/C10H7N3O2/c14-10(15)8-3-1-7(2-4-8)9-12-5-11-6-13-9/h1-6H,(H,14,15)
InChIKeyWNXIVJBNOXJSAX-UHFFFAOYSA-N
MW201.19 g/mol
LogP1.24
Rot. Bonds2

About 4-(1,3,5-triazin-2-yl)benzoic acid

4-(1,3,5-triazin-2-yl)benzoic acid (PubChem CID 21314401) has the molecular formula C10H7N3O2 and a molecular weight of 201.19 g/mol. Its IUPAC name is 4-(1,3,5-triazin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,3,5-triazin-2-yl)benzoic acid
PubChem CID21314401
Molecular FormulaC10H7N3O2
Molecular Weight201.19 g/mol
Exact Mass201.05
IUPAC Name4-(1,3,5-triazin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ncncn2)cc1
InChIInChI=1S/C10H7N3O2/c14-10(15)8-3-1-7(2-4-8)9-12-5-11-6-13-9/h1-6H,(H,14,15)
InChIKeyWNXIVJBNOXJSAX-UHFFFAOYSA-N
XLogP1.24
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.19
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1,3,5-triazin-2-yl)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

Related Compounds

4-pyrimidin-2-ylbenzoic acid;hydrochloride
CID 45117414
4-[4-(4-fluorophenyl)-1,3,5-triazin-2-yl]benzoic acid
CID 11551078
4-(1,3,5-triazin-2-ylamino)benzoic acid
CID 54070547
4-(4-methylpyrimidin-5-yl)benzoic acid
CID 105467481
terephthalic acid
CID 160582437
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
4-(1H-1,2,4-triazol-5-yl)benzoic acid
CID 6484109
2-(4-hydroxyphenyl)pyrimidine-5-carboxylic acid
CID 135574114
4-[6-(4-carboxyphenyl)-1,2,4,5-tetrazin-3-yl]benzoic acid;methylsulfinylmethane
CID 139177103
4-(4-methylpyrimidin-2-yl)benzoic acid
CID 105467466

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,5-triazin-2-yl)benzoic acid?
The IUPAC name of 4-(1,3,5-triazin-2-yl)benzoic acid (CID 21314401) is 4-(1,3,5-triazin-2-yl)benzoic acid.
What is the SMILES notation for 4-(1,3,5-triazin-2-yl)benzoic acid?
The canonical SMILES for 4-(1,3,5-triazin-2-yl)benzoic acid is O=C(O)c1ccc(-c2ncncn2)cc1.
What is the InChIKey of 4-(1,3,5-triazin-2-yl)benzoic acid?
The InChIKey is WNXIVJBNOXJSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2/c14-10(15)8-3-1-7(2-4-8)9-12-5-11-6-13-9/h1-6H,(H,14,15).
What are the key properties of 4-(1,3,5-triazin-2-yl)benzoic acid?
4-(1,3,5-triazin-2-yl)benzoic acid has a molecular weight of 201.19 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,5-triazin-2-yl)benzoic acid is sourced from PubChem (CID 21314401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).