3-(2-phenyl-1,3-thiazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C14H12N4S2 — CID 1475943

IUPAC3-(2-phenyl-1,3-thiazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2csc(-c3ccccc3)n2)n[nH]c1=S
InChIInChI=1S/C14H12N4S2/c1-2-8-18-12(16-17-14(18)19)11-9-20-13(15-11)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,17,19)
InChIKeyIWWYJKYXTZZSRX-UHFFFAOYSA-N
MW300.41 g/mol
LogP3.92
Rot. Bonds4

About 3-(2-phenyl-1,3-thiazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-(2-phenyl-1,3-thiazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 1475943) has the molecular formula C14H12N4S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 3-(2-phenyl-1,3-thiazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-phenyl-1,3-thiazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID1475943
Molecular FormulaC14H12N4S2
Molecular Weight300.41 g/mol
Exact Mass300.05
IUPAC Name3-(2-phenyl-1,3-thiazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2csc(-c3ccccc3)n2)n[nH]c1=S
InChIInChI=1S/C14H12N4S2/c1-2-8-18-12(16-17-14(18)19)11-9-20-13(15-11)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,17,19)
InChIKeyIWWYJKYXTZZSRX-UHFFFAOYSA-N
XLogP3.92
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-phenyl-1,3-thiazol-4-yl)-4-prop-2-enyl-1H-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-phenyl-1,3-thiazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-phenyl-1,3-thiazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 1475943) is 3-(2-phenyl-1,3-thiazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-phenyl-1,3-thiazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-phenyl-1,3-thiazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2csc(-c3ccccc3)n2)n[nH]c1=S.
What is the InChIKey of 3-(2-phenyl-1,3-thiazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is IWWYJKYXTZZSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S2/c1-2-8-18-12(16-17-14(18)19)11-9-20-13(15-11)10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H,17,19).
What are the key properties of 3-(2-phenyl-1,3-thiazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(2-phenyl-1,3-thiazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 300.41 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenyl-1,3-thiazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1475943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).