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

C15H27N3OS — CID 115391119

IUPAC3-(4-tert-butylcyclohexyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(C2CCC(C(C)(C)C)CC2)n[nH]c1=S
InChIInChI=1S/C15H27N3OS/c1-15(2,3)12-7-5-11(6-8-12)13-16-17-14(20)18(13)9-10-19-4/h11-12H,5-10H2,1-4H3,(H,17,20)
InChIKeyHGLQUKWKVHJUOJ-UHFFFAOYSA-N
MW297.47 g/mol
LogP3.91
Rot. Bonds4

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

3-(4-tert-butylcyclohexyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115391119) has the molecular formula C15H27N3OS and a molecular weight of 297.47 g/mol. Its IUPAC name is 3-(4-tert-butylcyclohexyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-tert-butylcyclohexyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
PubChem CID115391119
Molecular FormulaC15H27N3OS
Molecular Weight297.47 g/mol
Exact Mass297.19
IUPAC Name3-(4-tert-butylcyclohexyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(C2CCC(C(C)(C)C)CC2)n[nH]c1=S
InChIInChI=1S/C15H27N3OS/c1-15(2,3)12-7-5-11(6-8-12)13-16-17-14(20)18(13)9-10-19-4/h11-12H,5-10H2,1-4H3,(H,17,20)
InChIKeyHGLQUKWKVHJUOJ-UHFFFAOYSA-N
XLogP3.91
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyclopentyl-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391255
3-(4-tert-butylcyclohexyl)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 113299970
4-(2-cyclohexylethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 54932854
4-(2-methoxyethyl)-3-(2,2,3,3-tetramethylcyclopropyl)-1H-1,2,4-triazole-5-thione
CID 115391071
3-cyclopropyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
CID 63227090
4-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride
CID 54594434
3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389911
3-cyclopropyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione
CID 115520799
3-(4-cyclopropyl-2-methyl-1,3-thiazol-5-yl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 82435855
4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione
CID 165463710
3-cyclopropyl-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione
CID 107816813

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylcyclohexyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-tert-butylcyclohexyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione (CID 115391119) is 3-(4-tert-butylcyclohexyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-tert-butylcyclohexyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-tert-butylcyclohexyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is COCCn1c(C2CCC(C(C)(C)C)CC2)n[nH]c1=S.
What is the InChIKey of 3-(4-tert-butylcyclohexyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HGLQUKWKVHJUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS/c1-15(2,3)12-7-5-11(6-8-12)13-16-17-14(20)18(13)9-10-19-4/h11-12H,5-10H2,1-4H3,(H,17,20).
What are the key properties of 3-(4-tert-butylcyclohexyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione?
3-(4-tert-butylcyclohexyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 297.47 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylcyclohexyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).