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

C9H9N3S — CID 785151

IUPAC3-methyl-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C9H9N3S/c1-7-10-11-9(13)12(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,13)
InChIKeyVITIJXJNRKRDKF-UHFFFAOYSA-N
MW191.26 g/mol
LogP2.24
Rot. Bonds1

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

3-methyl-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 785151) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 3-methyl-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID785151
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name3-methyl-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C9H9N3S/c1-7-10-11-9(13)12(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,13)
InChIKeyVITIJXJNRKRDKF-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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Related Compounds

5-benzyl-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 667526
5-Anilino-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 667525
5-methyl-4-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 891803
4-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 3863985
5-Methyl-2-phenyl-1,2-dihydro-[1,2,4]triazole-3-thione
CID 700801
4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 801534
4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 2055391
diphenyl-4H-1,2,4-triazole-3-thiol
CID 677540
4-(2,3-Dimethylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 829349
5-methyl-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 1778809
5-Amino-4-phenyl-4H-(1,2,4)triazole-3-thiol
CID 786455
4-(4-ethylphenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 951871

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-phenyl-1H-1,2,4-triazole-5-thione (CID 785151) is 3-methyl-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-phenyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-methyl-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VITIJXJNRKRDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c1-7-10-11-9(13)12(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,13).
What are the key properties of 3-methyl-4-phenyl-1H-1,2,4-triazole-5-thione?
3-methyl-4-phenyl-1H-1,2,4-triazole-5-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 3-methyl-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 785151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).