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

C9H9N3S — CID 15266578

IUPAC2-benzyl-1H-1,2,4-triazole-3-thione
SMILESS=c1nc[nH]n1Cc1ccccc1
InChIInChI=1S/C9H9N3S/c13-9-10-7-11-12(9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,10,11,13)
InChIKeyWZTKDLGTNHUCMI-UHFFFAOYSA-N
MW191.26 g/mol
LogP1.99
Rot. Bonds2

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

2-benzyl-1H-1,2,4-triazole-3-thione (PubChem CID 15266578) has the molecular formula C9H9N3S and a molecular weight of 191.26 g/mol. Its IUPAC name is 2-benzyl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-benzyl-1H-1,2,4-triazole-3-thione
PubChem CID15266578
Molecular FormulaC9H9N3S
Molecular Weight191.26 g/mol
Exact Mass191.05
IUPAC Name2-benzyl-1H-1,2,4-triazole-3-thione
SMILESS=c1nc[nH]n1Cc1ccccc1
InChIInChI=1S/C9H9N3S/c13-9-10-7-11-12(9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,10,11,13)
InChIKeyWZTKDLGTNHUCMI-UHFFFAOYSA-N
XLogP1.99
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.26
LogP ≤ 51.99
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-benzyl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-benzyl-1H-1,2,4-triazole-3-thione (CID 15266578) is 2-benzyl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-benzyl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-benzyl-1H-1,2,4-triazole-3-thione is S=c1nc[nH]n1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1H-1,2,4-triazole-3-thione?
The InChIKey is WZTKDLGTNHUCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S/c13-9-10-7-11-12(9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,10,11,13).
What are the key properties of 2-benzyl-1H-1,2,4-triazole-3-thione?
2-benzyl-1H-1,2,4-triazole-3-thione has a molecular weight of 191.26 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 15266578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).