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

C9H9N3S2 — CID 19872279

IUPAC5-benzylsulfanyl-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(SCc2ccccc2)[nH][nH]1
InChIInChI=1S/C9H9N3S2/c13-8-10-9(12-11-8)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12,13)
InChIKeyJMNQDWRPLRCJQL-UHFFFAOYSA-N
MW223.33 g/mol
LogP2.76
Rot. Bonds3

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

5-benzylsulfanyl-1,2-dihydro-1,2,4-triazole-3-thione (PubChem CID 19872279) has the molecular formula C9H9N3S2 and a molecular weight of 223.33 g/mol. Its IUPAC name is 5-benzylsulfanyl-1,2-dihydro-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-benzylsulfanyl-1,2-dihydro-1,2,4-triazole-3-thione
PubChem CID19872279
Molecular FormulaC9H9N3S2
Molecular Weight223.33 g/mol
Exact Mass223.02
IUPAC Name5-benzylsulfanyl-1,2-dihydro-1,2,4-triazole-3-thione
SMILESS=c1nc(SCc2ccccc2)[nH][nH]1
InChIInChI=1S/C9H9N3S2/c13-8-10-9(12-11-8)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12,13)
InChIKeyJMNQDWRPLRCJQL-UHFFFAOYSA-N
XLogP2.76
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.33
LogP ≤ 52.76
H-Bond Donors ≤ 52
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-benzylsulfanyl-1,2-dihydro-1,2,4-triazole-3-thione?
The IUPAC name of 5-benzylsulfanyl-1,2-dihydro-1,2,4-triazole-3-thione (CID 19872279) is 5-benzylsulfanyl-1,2-dihydro-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-benzylsulfanyl-1,2-dihydro-1,2,4-triazole-3-thione?
The canonical SMILES for 5-benzylsulfanyl-1,2-dihydro-1,2,4-triazole-3-thione is S=c1nc(SCc2ccccc2)[nH][nH]1.
What is the InChIKey of 5-benzylsulfanyl-1,2-dihydro-1,2,4-triazole-3-thione?
The InChIKey is JMNQDWRPLRCJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S2/c13-8-10-9(12-11-8)14-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12,13).
What are the key properties of 5-benzylsulfanyl-1,2-dihydro-1,2,4-triazole-3-thione?
5-benzylsulfanyl-1,2-dihydro-1,2,4-triazole-3-thione has a molecular weight of 223.33 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-1,2-dihydro-1,2,4-triazole-3-thione is sourced from PubChem (CID 19872279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).