3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione

C16H12N4S — CID 2393489

IUPAC3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc3ccccc3[nH]2)n1-c1ccccc1
InChIInChI=1S/C16H12N4S/c21-16-19-18-15(20(16)12-7-2-1-3-8-12)14-10-11-6-4-5-9-13(11)17-14/h1-10,17H,(H,19,21)
InChIKeyXKHXUWHQZMDVCW-UHFFFAOYSA-N
MW292.37 g/mol
LogP4.08
Rot. Bonds2

About 3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 2393489) has the molecular formula C16H12N4S and a molecular weight of 292.37 g/mol. Its IUPAC name is 3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID2393489
Molecular FormulaC16H12N4S
Molecular Weight292.37 g/mol
Exact Mass292.08
IUPAC Name3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc3ccccc3[nH]2)n1-c1ccccc1
InChIInChI=1S/C16H12N4S/c21-16-19-18-15(20(16)12-7-2-1-3-8-12)14-10-11-6-4-5-9-13(11)17-14/h1-10,17H,(H,19,21)
InChIKeyXKHXUWHQZMDVCW-UHFFFAOYSA-N
XLogP4.08
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1H-indol-2-yl)-4-phenyl-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

Related Compounds

3-[[5-(1H-indol-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 155559388
3-(5-chloro-1H-indol-2-yl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 135744809
3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 135544586
3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391373
3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 692215
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
3-(5-chloro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3079562
3-(1,3-diethylpyrazol-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391393
3-(5-bromo-2-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391364
3-(2,5-dichlorothiophen-3-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107963257
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 78915366
4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 2725867

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 2393489) is 3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cc3ccccc3[nH]2)n1-c1ccccc1.
What is the InChIKey of 3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is XKHXUWHQZMDVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S/c21-16-19-18-15(20(16)12-7-2-1-3-8-12)14-10-11-6-4-5-9-13(11)17-14/h1-10,17H,(H,19,21).
What are the key properties of 3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 292.37 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2393489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).