5-(2-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione

C9H9N3S — CID 726995

IUPAC5-(2-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1ccccc1-c1nc(=S)[nH][nH]1
InChIInChI=1S/C9H9N3S/c1-6-4-2-3-5-7(6)8-10-9(13)12-11-8/h2-5H,1H3,(H2,10,11,12,13)
InChIKeySMHIAXYYNWVQCY-UHFFFAOYSA-N
MW191.26 g/mol
LogP2.44
Rot. Bonds1

About 5-(2-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione

5-(2-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 726995) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 5-(2-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(2-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID726995
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name5-(2-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
SMILESCc1ccccc1-c1nc(=S)[nH][nH]1
InChIInChI=1S/C9H9N3S/c1-6-4-2-3-5-7(6)8-10-9(13)12-11-8/h2-5H,1H3,(H2,10,11,12,13)
InChIKeySMHIAXYYNWVQCY-UHFFFAOYSA-N
XLogP2.44
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 52.44
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-(2-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-(2-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione (CID 726995) is 5-(2-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(2-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(2-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is Cc1ccccc1-c1nc(=S)[nH][nH]1.
What is the InChIKey of 5-(2-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is SMHIAXYYNWVQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c1-6-4-2-3-5-7(6)8-10-9(13)12-11-8/h2-5H,1H3,(H2,10,11,12,13).
What are the key properties of 5-(2-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione?
5-(2-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 191.26 g/mol, XLogP of 2.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 726995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).