5-methyl-3-(phenyldisulfanyl)-1H-1,2,4-triazole

C9H9N3S2 — CID 66561833

IUPAC5-methyl-3-(phenyldisulfanyl)-1H-1,2,4-triazole
SMILESCc1nc(SSc2ccccc2)n[nH]1
InChIInChI=1S/C9H9N3S2/c1-7-10-9(12-11-7)14-13-8-5-3-2-4-6-8/h2-6H,1H3,(H,10,11,12)
InChIKeyDOPIDDGQYFUVPU-UHFFFAOYSA-N
MW223.33 g/mol
LogP2.91
Rot. Bonds3

About 5-methyl-3-(phenyldisulfanyl)-1H-1,2,4-triazole

5-methyl-3-(phenyldisulfanyl)-1H-1,2,4-triazole (PubChem CID 66561833) has the molecular formula C9H9N3S2 and a molecular weight of 223.33 g/mol. Its IUPAC name is 5-methyl-3-(phenyldisulfanyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-(phenyldisulfanyl)-1H-1,2,4-triazole
PubChem CID66561833
Molecular FormulaC9H9N3S2
Molecular Weight223.33 g/mol
Exact Mass223.02
IUPAC Name5-methyl-3-(phenyldisulfanyl)-1H-1,2,4-triazole
SMILESCc1nc(SSc2ccccc2)n[nH]1
InChIInChI=1S/C9H9N3S2/c1-7-10-9(12-11-7)14-13-8-5-3-2-4-6-8/h2-6H,1H3,(H,10,11,12)
InChIKeyDOPIDDGQYFUVPU-UHFFFAOYSA-N
XLogP2.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.33
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-methyl-3-(phenyldisulfanyl)-1H-1,2,4-triazole 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 5-methyl-3-(phenyldisulfanyl)-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-(phenyldisulfanyl)-1H-1,2,4-triazole (CID 66561833) is 5-methyl-3-(phenyldisulfanyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-(phenyldisulfanyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-(phenyldisulfanyl)-1H-1,2,4-triazole is Cc1nc(SSc2ccccc2)n[nH]1.
What is the InChIKey of 5-methyl-3-(phenyldisulfanyl)-1H-1,2,4-triazole?
The InChIKey is DOPIDDGQYFUVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S2/c1-7-10-9(12-11-7)14-13-8-5-3-2-4-6-8/h2-6H,1H3,(H,10,11,12).
What are the key properties of 5-methyl-3-(phenyldisulfanyl)-1H-1,2,4-triazole?
5-methyl-3-(phenyldisulfanyl)-1H-1,2,4-triazole has a molecular weight of 223.33 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(phenyldisulfanyl)-1H-1,2,4-triazole is sourced from PubChem (CID 66561833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).