4-[6-(4-methylphenyl)-2-sulfanylidene-1,4-dihydro-1,3,5-triazin-3-yl]benzoic acid

C17H15N3O2S — CID 4575850

IUPAC4-[6-(4-methylphenyl)-2-sulfanylidene-1,4-dihydro-1,3,5-triazin-3-yl]benzoic acid
SMILESCc1ccc(C2=NCN(c3ccc(C(=O)O)cc3)C(=S)N2)cc1
InChIInChI=1S/C17H15N3O2S/c1-11-2-4-12(5-3-11)15-18-10-20(17(23)19-15)14-8-6-13(7-9-14)16(21)22/h2-9H,10H2,1H3,(H,21,22)(H,18,19,23)
InChIKeyBUPLCZQLCNQREZ-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.79
Rot. Bonds3

About 4-[6-(4-methylphenyl)-2-sulfanylidene-1,4-dihydro-1,3,5-triazin-3-yl]benzoic acid

4-[6-(4-methylphenyl)-2-sulfanylidene-1,4-dihydro-1,3,5-triazin-3-yl]benzoic acid (PubChem CID 4575850) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-[6-(4-methylphenyl)-2-sulfanylidene-1,4-dihydro-1,3,5-triazin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(4-methylphenyl)-2-sulfanylidene-1,4-dihydro-1,3,5-triazin-3-yl]benzoic acid
PubChem CID4575850
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name4-[6-(4-methylphenyl)-2-sulfanylidene-1,4-dihydro-1,3,5-triazin-3-yl]benzoic acid
SMILESCc1ccc(C2=NCN(c3ccc(C(=O)O)cc3)C(=S)N2)cc1
InChIInChI=1S/C17H15N3O2S/c1-11-2-4-12(5-3-11)15-18-10-20(17(23)19-15)14-8-6-13(7-9-14)16(21)22/h2-9H,10H2,1H3,(H,21,22)(H,18,19,23)
InChIKeyBUPLCZQLCNQREZ-UHFFFAOYSA-N
XLogP2.79
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[6-(4-methylphenyl)-2-sulfanylidene-1,4-dihydro-1,3,5-triazin-3-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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methylphenyl)-2-sulfanylidene-1,4-dihydro-1,3,5-triazin-3-yl]benzoic acid?
The IUPAC name of 4-[6-(4-methylphenyl)-2-sulfanylidene-1,4-dihydro-1,3,5-triazin-3-yl]benzoic acid (CID 4575850) is 4-[6-(4-methylphenyl)-2-sulfanylidene-1,4-dihydro-1,3,5-triazin-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-(4-methylphenyl)-2-sulfanylidene-1,4-dihydro-1,3,5-triazin-3-yl]benzoic acid?
The canonical SMILES for 4-[6-(4-methylphenyl)-2-sulfanylidene-1,4-dihydro-1,3,5-triazin-3-yl]benzoic acid is Cc1ccc(C2=NCN(c3ccc(C(=O)O)cc3)C(=S)N2)cc1.
What is the InChIKey of 4-[6-(4-methylphenyl)-2-sulfanylidene-1,4-dihydro-1,3,5-triazin-3-yl]benzoic acid?
The InChIKey is BUPLCZQLCNQREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-11-2-4-12(5-3-11)15-18-10-20(17(23)19-15)14-8-6-13(7-9-14)16(21)22/h2-9H,10H2,1H3,(H,21,22)(H,18,19,23).
What are the key properties of 4-[6-(4-methylphenyl)-2-sulfanylidene-1,4-dihydro-1,3,5-triazin-3-yl]benzoic acid?
4-[6-(4-methylphenyl)-2-sulfanylidene-1,4-dihydro-1,3,5-triazin-3-yl]benzoic acid has a molecular weight of 325.39 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methylphenyl)-2-sulfanylidene-1,4-dihydro-1,3,5-triazin-3-yl]benzoic acid is sourced from PubChem (CID 4575850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).