2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid

C18H17N5O2S — CID 4767521

IUPAC2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)C(=O)O
InChIInChI=1S/C18H17N5O2S/c1-12(15(24)25)26-18-22-16(19-13-8-4-2-5-9-13)21-17(23-18)20-14-10-6-3-7-11-14/h2-12H,1H3,(H,24,25)(H2,19,20,21,22,23)
InChIKeyWGAOCLBHKZAJSZ-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.92
Rot. Bonds7

About 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid

2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid (PubChem CID 4767521) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid
PubChem CID4767521
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)C(=O)O
InChIInChI=1S/C18H17N5O2S/c1-12(15(24)25)26-18-22-16(19-13-8-4-2-5-9-13)21-17(23-18)20-14-10-6-3-7-11-14/h2-12H,1H3,(H,24,25)(H2,19,20,21,22,23)
InChIKeyWGAOCLBHKZAJSZ-UHFFFAOYSA-N
XLogP3.92
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]propanoic 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-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid (CID 4767521) is 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid is CC(Sc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)C(=O)O.
What is the InChIKey of 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid?
The InChIKey is WGAOCLBHKZAJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-12(15(24)25)26-18-22-16(19-13-8-4-2-5-9-13)21-17(23-18)20-14-10-6-3-7-11-14/h2-12H,1H3,(H,24,25)(H2,19,20,21,22,23).
What are the key properties of 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid?
2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid has a molecular weight of 367.43 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 4767521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).