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

C14H25N3S — CID 113299970

IUPAC3-(4-tert-butylcyclohexyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C2CCC(C(C)(C)C)CC2)n[nH]c1=S
InChIInChI=1S/C14H25N3S/c1-5-17-12(15-16-13(17)18)10-6-8-11(9-7-10)14(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,18)
InChIKeyPJAUMXQTCZXWBT-UHFFFAOYSA-N
MW267.44 g/mol
LogP4.28
Rot. Bonds2

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

3-(4-tert-butylcyclohexyl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 113299970) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is 3-(4-tert-butylcyclohexyl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-tert-butylcyclohexyl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID113299970
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC Name3-(4-tert-butylcyclohexyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C2CCC(C(C)(C)C)CC2)n[nH]c1=S
InChIInChI=1S/C14H25N3S/c1-5-17-12(15-16-13(17)18)10-6-8-11(9-7-10)14(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,18)
InChIKeyPJAUMXQTCZXWBT-UHFFFAOYSA-N
XLogP4.28
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 54.28
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-(4-tert-butylcyclohexyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389781
3-(4-tert-butylcyclohexyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391119
4-ethyl-3-(3-hydroxycyclobutyl)-1H-1,2,4-triazole-5-thione
CID 115389624
4-(2-cyclohexylethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 54932854
4-ethyl-3-(oxan-3-yl)-1H-1,2,4-triazole-5-thione
CID 115389677
3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389911
3-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2,2-dimethylpropanamide
CID 106276392
3-cyclopropyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
CID 63227090
3-cyclopropyl-4-[(4-methylcyclohexyl)methyl]-1H-1,2,4-triazole-5-thione
CID 63244039
4-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride
CID 54594434
4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione
CID 165463710
4-ethyl-3-[2-(trifluoromethyl)cyclohexyl]-1H-1,2,4-triazole-5-thione
CID 104622363

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylcyclohexyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-tert-butylcyclohexyl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 113299970) is 3-(4-tert-butylcyclohexyl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-tert-butylcyclohexyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-tert-butylcyclohexyl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(C2CCC(C(C)(C)C)CC2)n[nH]c1=S.
What is the InChIKey of 3-(4-tert-butylcyclohexyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PJAUMXQTCZXWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c1-5-17-12(15-16-13(17)18)10-6-8-11(9-7-10)14(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,18).
What are the key properties of 3-(4-tert-butylcyclohexyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(4-tert-butylcyclohexyl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 267.44 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylcyclohexyl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113299970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).