4-cyclohexyl-3-[ethyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione

C13H24N4S — CID 43645667

IUPAC4-cyclohexyl-3-[ethyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCN(c1n[nH]c(=S)n1C1CCCCC1)C(C)C
InChIInChI=1S/C13H24N4S/c1-4-16(10(2)3)12-14-15-13(18)17(12)11-8-6-5-7-9-11/h10-11H,4-9H2,1-3H3,(H,15,18)
InChIKeyJODXTKZUGKNOSR-UHFFFAOYSA-N
MW268.43 g/mol
LogP3.68
Rot. Bonds4

About 4-cyclohexyl-3-[ethyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione

4-cyclohexyl-3-[ethyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 43645667) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is 4-cyclohexyl-3-[ethyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-[ethyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID43645667
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name4-cyclohexyl-3-[ethyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCN(c1n[nH]c(=S)n1C1CCCCC1)C(C)C
InChIInChI=1S/C13H24N4S/c1-4-16(10(2)3)12-14-15-13(18)17(12)11-8-6-5-7-9-11/h10-11H,4-9H2,1-3H3,(H,15,18)
InChIKeyJODXTKZUGKNOSR-UHFFFAOYSA-N
XLogP3.68
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-cyclohexyl-3-[ethyl(propan-2-yl)amino]-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-cyclohexyl-3-[ethyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-[ethyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione (CID 43645667) is 4-cyclohexyl-3-[ethyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-[ethyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-[ethyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione is CCN(c1n[nH]c(=S)n1C1CCCCC1)C(C)C.
What is the InChIKey of 4-cyclohexyl-3-[ethyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is JODXTKZUGKNOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-4-16(10(2)3)12-14-15-13(18)17(12)11-8-6-5-7-9-11/h10-11H,4-9H2,1-3H3,(H,15,18).
What are the key properties of 4-cyclohexyl-3-[ethyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-[ethyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 268.43 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[ethyl(propan-2-yl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).