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

C9H9N3S — CID 700801

IUPAC5-methyl-2-phenyl-1H-1,2,4-triazole-3-thione
SMILESCc1nc(=S)n(-c2ccccc2)[nH]1
InChIInChI=1S/C9H9N3S/c1-7-10-9(13)12(11-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,10,11,13)
InChIKeyXQWCFPGCYIZPGL-UHFFFAOYSA-N
MW191.26 g/mol
LogP2.24
Rot. Bonds1

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

5-methyl-2-phenyl-1H-1,2,4-triazole-3-thione (PubChem CID 700801) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 5-methyl-2-phenyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-methyl-2-phenyl-1H-1,2,4-triazole-3-thione
PubChem CID700801
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name5-methyl-2-phenyl-1H-1,2,4-triazole-3-thione
SMILESCc1nc(=S)n(-c2ccccc2)[nH]1
InChIInChI=1S/C9H9N3S/c1-7-10-9(13)12(11-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,10,11,13)
InChIKeyXQWCFPGCYIZPGL-UHFFFAOYSA-N
XLogP2.24
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 52.24
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 5-methyl-2-phenyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 5-methyl-2-phenyl-1H-1,2,4-triazole-3-thione (CID 700801) is 5-methyl-2-phenyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-methyl-2-phenyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 5-methyl-2-phenyl-1H-1,2,4-triazole-3-thione is Cc1nc(=S)n(-c2ccccc2)[nH]1.
What is the InChIKey of 5-methyl-2-phenyl-1H-1,2,4-triazole-3-thione?
The InChIKey is XQWCFPGCYIZPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c1-7-10-9(13)12(11-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,10,11,13).
What are the key properties of 5-methyl-2-phenyl-1H-1,2,4-triazole-3-thione?
5-methyl-2-phenyl-1H-1,2,4-triazole-3-thione has a molecular weight of 191.26 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 700801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).