4-cyclohexyl-3-methyl-5-(2-methylsulfanylethylsulfanyl)-1,2,4-triazole

C12H21N3S2 — CID 4803633

IUPAC4-cyclohexyl-3-methyl-5-(2-methylsulfanylethylsulfanyl)-1,2,4-triazole
SMILESCSCCSc1nnc(C)n1C1CCCCC1
InChIInChI=1S/C12H21N3S2/c1-10-13-14-12(17-9-8-16-2)15(10)11-6-4-3-5-7-11/h11H,3-9H2,1-2H3
InChIKeyVZLXTGQMHGWNMJ-UHFFFAOYSA-N
MW271.45 g/mol
LogP3.55
Rot. Bonds5

About 4-cyclohexyl-3-methyl-5-(2-methylsulfanylethylsulfanyl)-1,2,4-triazole

4-cyclohexyl-3-methyl-5-(2-methylsulfanylethylsulfanyl)-1,2,4-triazole (PubChem CID 4803633) has the molecular formula C12H21N3S2 and a molecular weight of 271.45 g/mol. Its IUPAC name is 4-cyclohexyl-3-methyl-5-(2-methylsulfanylethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclohexyl-3-methyl-5-(2-methylsulfanylethylsulfanyl)-1,2,4-triazole
PubChem CID4803633
Molecular FormulaC12H21N3S2
Molecular Weight271.45 g/mol
Exact Mass271.12
IUPAC Name4-cyclohexyl-3-methyl-5-(2-methylsulfanylethylsulfanyl)-1,2,4-triazole
SMILESCSCCSc1nnc(C)n1C1CCCCC1
InChIInChI=1S/C12H21N3S2/c1-10-13-14-12(17-9-8-16-2)15(10)11-6-4-3-5-7-11/h11H,3-9H2,1-2H3
InChIKeyVZLXTGQMHGWNMJ-UHFFFAOYSA-N
XLogP3.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-cyclohexyl-3-methyl-5-(2-methylsulfanylethylsulfanyl)-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 4-cyclohexyl-3-methyl-5-(2-methylsulfanylethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-cyclohexyl-3-methyl-5-(2-methylsulfanylethylsulfanyl)-1,2,4-triazole (CID 4803633) is 4-cyclohexyl-3-methyl-5-(2-methylsulfanylethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-cyclohexyl-3-methyl-5-(2-methylsulfanylethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-cyclohexyl-3-methyl-5-(2-methylsulfanylethylsulfanyl)-1,2,4-triazole is CSCCSc1nnc(C)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-methyl-5-(2-methylsulfanylethylsulfanyl)-1,2,4-triazole?
The InChIKey is VZLXTGQMHGWNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S2/c1-10-13-14-12(17-9-8-16-2)15(10)11-6-4-3-5-7-11/h11H,3-9H2,1-2H3.
What are the key properties of 4-cyclohexyl-3-methyl-5-(2-methylsulfanylethylsulfanyl)-1,2,4-triazole?
4-cyclohexyl-3-methyl-5-(2-methylsulfanylethylsulfanyl)-1,2,4-triazole has a molecular weight of 271.45 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-methyl-5-(2-methylsulfanylethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 4803633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).