5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione

C8H7N3S — CID 698268

IUPAC5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccccc2)[nH][nH]1
InChIInChI=1S/C8H7N3S/c12-8-9-7(10-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11,12)
InChIKeyJRLMMJNORORYPO-UHFFFAOYSA-N
MW177.23 g/mol
LogP2.13
Rot. Bonds1

About 5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione

5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 698268) has the molecular formula C8H7N3S and a molecular weight of 177.23 g/mol. Its IUPAC name is 5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID698268
Molecular FormulaC8H7N3S
Molecular Weight177.23 g/mol
Exact Mass177.04
IUPAC Name5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(-c2ccccc2)[nH][nH]1
InChIInChI=1S/C8H7N3S/c12-8-9-7(10-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11,12)
InChIKeyJRLMMJNORORYPO-UHFFFAOYSA-N
XLogP2.13
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione (CID 698268) is 5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(-c2ccccc2)[nH][nH]1.
What is the InChIKey of 5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is JRLMMJNORORYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S/c12-8-9-7(10-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11,12).
What are the key properties of 5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione?
5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 177.23 g/mol, XLogP of 2.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 698268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).