4-phenyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C12H9N3S2 — CID 676235

IUPAC4-phenyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccs2)n1-c1ccccc1
InChIInChI=1S/C12H9N3S2/c16-12-14-13-11(10-7-4-8-17-10)15(12)9-5-2-1-3-6-9/h1-8H,(H,14,16)
InChIKeySCZDETZAWGOQLX-UHFFFAOYSA-N
MW259.36 g/mol
LogP3.66
Rot. Bonds2

About 4-phenyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-phenyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 676235) has the molecular formula C12H9N3S2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 4-phenyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-phenyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID676235
Molecular FormulaC12H9N3S2
Molecular Weight259.36 g/mol
Exact Mass259.02
IUPAC Name4-phenyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccs2)n1-c1ccccc1
InChIInChI=1S/C12H9N3S2/c16-12-14-13-11(10-7-4-8-17-10)15(12)9-5-2-1-3-6-9/h1-8H,(H,14,16)
InChIKeySCZDETZAWGOQLX-UHFFFAOYSA-N
XLogP3.66
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Thiophenecarbaldehyde N-phenylthiosemicarbazone
CID 7575238
4-(2-methylphenyl)-3-(5-methyl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 843520
3-(5-ethylthiophen-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 843558
4-(3-methylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 843633
3-(5-ethylthiophen-3-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 843656
4-(2,5-dimethylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 843687
4-(3-methylphenyl)-3-(5-propan-2-yl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 843897
3-(4,5-dimethylthiophen-3-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 843915
4-(4-butylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 1616727
3-(4,5-dimethyl-3-thiophenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 843914
4-(2,5-dimethylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 899576
4-(3-chloro-4-fluorophenyl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
CID 1258345

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-phenyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 676235) is 4-phenyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-phenyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-phenyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccs2)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is SCZDETZAWGOQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S2/c16-12-14-13-11(10-7-4-8-17-10)15(12)9-5-2-1-3-6-9/h1-8H,(H,14,16).
What are the key properties of 4-phenyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-phenyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 259.36 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 676235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).