benzyl 1,2,4-triazole-4-carbodithioate

C10H9N3S2 — CID 149324950

IUPACbenzyl 1,2,4-triazole-4-carbodithioate
SMILESS=C(SCc1ccccc1)n1cnnc1
InChIInChI=1S/C10H9N3S2/c14-10(13-7-11-12-8-13)15-6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
InChIKeyYBELOIUNCXDEEX-UHFFFAOYSA-N
MW235.34 g/mol
LogP2.34
Rot. Bonds2

About benzyl 1,2,4-triazole-4-carbodithioate

benzyl 1,2,4-triazole-4-carbodithioate (PubChem CID 149324950) has the molecular formula C10H9N3S2 and a molecular weight of 235.34 g/mol. Its IUPAC name is benzyl 1,2,4-triazole-4-carbodithioate.

Molecular Properties

Compound Namebenzyl 1,2,4-triazole-4-carbodithioate
PubChem CID149324950
Molecular FormulaC10H9N3S2
Molecular Weight235.34 g/mol
Exact Mass235.02
IUPAC Namebenzyl 1,2,4-triazole-4-carbodithioate
SMILESS=C(SCc1ccccc1)n1cnnc1
InChIInChI=1S/C10H9N3S2/c14-10(13-7-11-12-8-13)15-6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
InChIKeyYBELOIUNCXDEEX-UHFFFAOYSA-N
XLogP2.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze benzyl 1,2,4-triazole-4-carbodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 1,2,4-triazole-4-carbodithioate?
The IUPAC name of benzyl 1,2,4-triazole-4-carbodithioate (CID 149324950) is benzyl 1,2,4-triazole-4-carbodithioate.
What is the SMILES notation for benzyl 1,2,4-triazole-4-carbodithioate?
The canonical SMILES for benzyl 1,2,4-triazole-4-carbodithioate is S=C(SCc1ccccc1)n1cnnc1.
What is the InChIKey of benzyl 1,2,4-triazole-4-carbodithioate?
The InChIKey is YBELOIUNCXDEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3S2/c14-10(13-7-11-12-8-13)15-6-9-4-2-1-3-5-9/h1-5,7-8H,6H2.
What are the key properties of benzyl 1,2,4-triazole-4-carbodithioate?
benzyl 1,2,4-triazole-4-carbodithioate has a molecular weight of 235.34 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1,2,4-triazole-4-carbodithioate is sourced from PubChem (CID 149324950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).