3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropanoic acid

C14H18N4O2S — CID 63466385

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropanoic acid
SMILESCNC(CSc1nnc(C)n1C)(C(=O)O)c1ccccc1
InChIInChI=1S/C14H18N4O2S/c1-10-16-17-13(18(10)3)21-9-14(15-2,12(19)20)11-7-5-4-6-8-11/h4-8,15H,9H2,1-3H3,(H,19,20)
InChIKeyGGPJALMVYPCQOQ-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.42
Rot. Bonds6

About 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropanoic acid

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropanoic acid (PubChem CID 63466385) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropanoic acid
PubChem CID63466385
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropanoic acid
SMILESCNC(CSc1nnc(C)n1C)(C(=O)O)c1ccccc1
InChIInChI=1S/C14H18N4O2S/c1-10-16-17-13(18(10)3)21-9-14(15-2,12(19)20)11-7-5-4-6-8-11/h4-8,15H,9H2,1-3H3,(H,19,20)
InChIKeyGGPJALMVYPCQOQ-UHFFFAOYSA-N
XLogP1.42
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropanoic 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-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropanoic acid?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropanoic acid (CID 63466385) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropanoic acid?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropanoic acid is CNC(CSc1nnc(C)n1C)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropanoic acid?
The InChIKey is GGPJALMVYPCQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-10-16-17-13(18(10)3)21-9-14(15-2,12(19)20)11-7-5-4-6-8-11/h4-8,15H,9H2,1-3H3,(H,19,20).
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropanoic acid?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropanoic acid has a molecular weight of 306.39 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)-2-phenylpropanoic acid is sourced from PubChem (CID 63466385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).