3-(2-phenylethyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione

C13H15N3S — CID 170921860

IUPAC3-(2-phenylethyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione
SMILESC=CCN1C(=S)N=NC1CCc1ccccc1
InChIInChI=1S/C13H15N3S/c1-2-10-16-12(14-15-13(16)17)9-8-11-6-4-3-5-7-11/h2-7,12H,1,8-10H2
InChIKeyPBQWSQFQAYFDKQ-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.18
Rot. Bonds5

About 3-(2-phenylethyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione

3-(2-phenylethyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione (PubChem CID 170921860) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 3-(2-phenylethyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-phenylethyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione
PubChem CID170921860
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name3-(2-phenylethyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione
SMILESC=CCN1C(=S)N=NC1CCc1ccccc1
InChIInChI=1S/C13H15N3S/c1-2-10-16-12(14-15-13(16)17)9-8-11-6-4-3-5-7-11/h2-7,12H,1,8-10H2
InChIKeyPBQWSQFQAYFDKQ-UHFFFAOYSA-N
XLogP3.18
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-phenylethyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione 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-(2-phenylethyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-phenylethyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione (CID 170921860) is 3-(2-phenylethyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-phenylethyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-phenylethyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione is C=CCN1C(=S)N=NC1CCc1ccccc1.
What is the InChIKey of 3-(2-phenylethyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione?
The InChIKey is PBQWSQFQAYFDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-2-10-16-12(14-15-13(16)17)9-8-11-6-4-3-5-7-11/h2-7,12H,1,8-10H2.
What are the key properties of 3-(2-phenylethyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione?
3-(2-phenylethyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione has a molecular weight of 245.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethyl)-4-prop-2-enyl-3H-1,2,4-triazole-5-thione is sourced from PubChem (CID 170921860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).