3-cyclopropyl-4-[(4-methylcyclohexyl)methyl]-1H-1,2,4-triazole-5-thione

C13H21N3S — CID 63244039

IUPAC3-cyclopropyl-4-[(4-methylcyclohexyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCC1CCC(Cn2c(C3CC3)n[nH]c2=S)CC1
InChIInChI=1S/C13H21N3S/c1-9-2-4-10(5-3-9)8-16-12(11-6-7-11)14-15-13(16)17/h9-11H,2-8H2,1H3,(H,15,17)
InChIKeyXGFHCFVTMGDQNL-UHFFFAOYSA-N
MW251.40 g/mol
LogP3.64
Rot. Bonds3

About 3-cyclopropyl-4-[(4-methylcyclohexyl)methyl]-1H-1,2,4-triazole-5-thione

3-cyclopropyl-4-[(4-methylcyclohexyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 63244039) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 3-cyclopropyl-4-[(4-methylcyclohexyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-[(4-methylcyclohexyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID63244039
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name3-cyclopropyl-4-[(4-methylcyclohexyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCC1CCC(Cn2c(C3CC3)n[nH]c2=S)CC1
InChIInChI=1S/C13H21N3S/c1-9-2-4-10(5-3-9)8-16-12(11-6-7-11)14-15-13(16)17/h9-11H,2-8H2,1H3,(H,15,17)
InChIKeyXGFHCFVTMGDQNL-UHFFFAOYSA-N
XLogP3.64
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389911
4-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride
CID 54594434
4-(2-cyclohexylethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 54932854
4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione
CID 165463710
3-(4-tert-butylcyclohexyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389781
3-(4-tert-butylcyclohexyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 113299970
3-cyclopropyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
CID 63227090
3-cyclopropyl-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-1,2,4-triazole-5-thione
CID 112670982
3-cyclopropyl-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione
CID 107816813
3-cyclopropyl-4-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-1,2,4-triazole-5-thione
CID 55135631
4-[2-[cyclopentyl(methyl)amino]ethyl]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 63318050
3-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2,2-dimethylpropanamide
CID 106276392

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-[(4-methylcyclohexyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-[(4-methylcyclohexyl)methyl]-1H-1,2,4-triazole-5-thione (CID 63244039) is 3-cyclopropyl-4-[(4-methylcyclohexyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-[(4-methylcyclohexyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-[(4-methylcyclohexyl)methyl]-1H-1,2,4-triazole-5-thione is CC1CCC(Cn2c(C3CC3)n[nH]c2=S)CC1.
What is the InChIKey of 3-cyclopropyl-4-[(4-methylcyclohexyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is XGFHCFVTMGDQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-9-2-4-10(5-3-9)8-16-12(11-6-7-11)14-15-13(16)17/h9-11H,2-8H2,1H3,(H,15,17).
What are the key properties of 3-cyclopropyl-4-[(4-methylcyclohexyl)methyl]-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-[(4-methylcyclohexyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 251.40 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[(4-methylcyclohexyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63244039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).