2-phenyl-1H-1,2,4-triazole-3-thione

C8H7N3S — CID 5368551

IUPAC2-phenyl-1H-1,2,4-triazole-3-thione
SMILESS=c1nc[nH]n1-c1ccccc1
InChIInChI=1S/C8H7N3S/c12-8-9-6-10-11(8)7-4-2-1-3-5-7/h1-6H,(H,9,10,12)
InChIKeyBVIRJZRMLOIHQT-UHFFFAOYSA-N
MW177.23 g/mol
LogP1.93
Rot. Bonds1

About 2-phenyl-1H-1,2,4-triazole-3-thione

2-phenyl-1H-1,2,4-triazole-3-thione (PubChem CID 5368551) has the molecular formula C8H7N3S and a molecular weight of 177.23 g/mol. Its IUPAC name is 2-phenyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-phenyl-1H-1,2,4-triazole-3-thione
PubChem CID5368551
Molecular FormulaC8H7N3S
Molecular Weight177.23 g/mol
Exact Mass177.04
IUPAC Name2-phenyl-1H-1,2,4-triazole-3-thione
SMILESS=c1nc[nH]n1-c1ccccc1
InChIInChI=1S/C8H7N3S/c12-8-9-6-10-11(8)7-4-2-1-3-5-7/h1-6H,(H,9,10,12)
InChIKeyBVIRJZRMLOIHQT-UHFFFAOYSA-N
XLogP1.93
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-phenyl-1H-1,2,4-triazole-3-thione (CID 5368551) is 2-phenyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-phenyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-phenyl-1H-1,2,4-triazole-3-thione is S=c1nc[nH]n1-c1ccccc1.
What is the InChIKey of 2-phenyl-1H-1,2,4-triazole-3-thione?
The InChIKey is BVIRJZRMLOIHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S/c12-8-9-6-10-11(8)7-4-2-1-3-5-7/h1-6H,(H,9,10,12).
What are the key properties of 2-phenyl-1H-1,2,4-triazole-3-thione?
2-phenyl-1H-1,2,4-triazole-3-thione has a molecular weight of 177.23 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 5368551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).