4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione

C15H19N3S — CID 43149396

IUPAC4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC1CCC(n2c(-c3ccccc3)n[nH]c2=S)CC1
InChIInChI=1S/C15H19N3S/c1-11-7-9-13(10-8-11)18-14(16-17-15(18)19)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,17,19)
InChIKeyDCDZVCWTUKDGGJ-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.36
Rot. Bonds2

About 4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione

4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 43149396) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID43149396
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCC1CCC(n2c(-c3ccccc3)n[nH]c2=S)CC1
InChIInChI=1S/C15H19N3S/c1-11-7-9-13(10-8-11)18-14(16-17-15(18)19)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,17,19)
InChIKeyDCDZVCWTUKDGGJ-UHFFFAOYSA-N
XLogP4.36
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.36
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

4-cyclopropyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 22830448
4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione
CID 696377
4-cyclopropyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 4962549
4-cyclopentyl-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 18282131
4-(1,1-dioxothian-3-yl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 63922199
4-cyclobutyl-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 62416358
4-(3,4-dimethylcyclohexyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 64743677
4-(2-ethylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 63546539
4-cyclopropyl-3-(1-methylpyrazol-4-yl)-1H-1,2,4-triazole-5-thione
CID 79016011
3-(4-bromo-3-methylphenyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 113396837
4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 62416359
4-cyclopropyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 17178158

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione (CID 43149396) is 4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione is CC1CCC(n2c(-c3ccccc3)n[nH]c2=S)CC1.
What is the InChIKey of 4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DCDZVCWTUKDGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-11-7-9-13(10-8-11)18-14(16-17-15(18)19)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,17,19).
What are the key properties of 4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 273.40 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylcyclohexyl)-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43149396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).