4-(2,4-dimethylcyclohexyl)-3-ethyl-1H-1,2,4-triazole-5-thione

C12H21N3S — CID 63999957

IUPAC4-(2,4-dimethylcyclohexyl)-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1C1CCC(C)CC1C
InChIInChI=1S/C12H21N3S/c1-4-11-13-14-12(16)15(11)10-6-5-8(2)7-9(10)3/h8-10H,4-7H2,1-3H3,(H,14,16)
InChIKeySGYFEZZTLNFYSQ-UHFFFAOYSA-N
MW239.39 g/mol
LogP3.50
Rot. Bonds2

About 4-(2,4-dimethylcyclohexyl)-3-ethyl-1H-1,2,4-triazole-5-thione

4-(2,4-dimethylcyclohexyl)-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 63999957) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 4-(2,4-dimethylcyclohexyl)-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,4-dimethylcyclohexyl)-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID63999957
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name4-(2,4-dimethylcyclohexyl)-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1C1CCC(C)CC1C
InChIInChI=1S/C12H21N3S/c1-4-11-13-14-12(16)15(11)10-6-5-8(2)7-9(10)3/h8-10H,4-7H2,1-3H3,(H,14,16)
InChIKeySGYFEZZTLNFYSQ-UHFFFAOYSA-N
XLogP3.50
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2,4-dimethylcyclohexyl)-3-ethyl-1H-1,2,4-triazole-5-thione 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-(2,4-dimethylcyclohexyl)-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,4-dimethylcyclohexyl)-3-ethyl-1H-1,2,4-triazole-5-thione (CID 63999957) is 4-(2,4-dimethylcyclohexyl)-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,4-dimethylcyclohexyl)-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,4-dimethylcyclohexyl)-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1C1CCC(C)CC1C.
What is the InChIKey of 4-(2,4-dimethylcyclohexyl)-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is SGYFEZZTLNFYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-4-11-13-14-12(16)15(11)10-6-5-8(2)7-9(10)3/h8-10H,4-7H2,1-3H3,(H,14,16).
What are the key properties of 4-(2,4-dimethylcyclohexyl)-3-ethyl-1H-1,2,4-triazole-5-thione?
4-(2,4-dimethylcyclohexyl)-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 239.39 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylcyclohexyl)-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63999957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).