4-(cyclohexylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione

C15H19N3OS — CID 135418187

IUPAC4-(cyclohexylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2n[nH]c(=S)n2CC2CCCCC2)cc1
InChIInChI=1S/C15H19N3OS/c19-13-8-6-12(7-9-13)14-16-17-15(20)18(14)10-11-4-2-1-3-5-11/h6-9,11,19H,1-5,10H2,(H,17,20)
InChIKeyACYUFYPZEAJKJM-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.89
Rot. Bonds3

About 4-(cyclohexylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione

4-(cyclohexylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135418187) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135418187
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name4-(cyclohexylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2n[nH]c(=S)n2CC2CCCCC2)cc1
InChIInChI=1S/C15H19N3OS/c19-13-8-6-12(7-9-13)14-16-17-15(20)18(14)10-11-4-2-1-3-5-11/h6-9,11,19H,1-5,10H2,(H,17,20)
InChIKeyACYUFYPZEAJKJM-UHFFFAOYSA-N
XLogP3.89
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 125461712
4-(cyclohexylmethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-one
CID 50961384
4-[[(2S)-oxolan-2-yl]methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 40619169
4-(2-cyclohexylethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 60920970
4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146562924
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 31611966
4-[(1,1-dioxothiolan-2-yl)methyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 81040120
4-(oxan-4-ylmethyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 55227206
4-[(1,1-dioxothiolan-2-yl)methyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 81039885
N-cyclohexyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 7614526
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 27670434
3-(4-cyclopentyloxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 17379263

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(cyclohexylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (CID 135418187) is 4-(cyclohexylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(cyclohexylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(cyclohexylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is Oc1ccc(-c2n[nH]c(=S)n2CC2CCCCC2)cc1.
What is the InChIKey of 4-(cyclohexylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ACYUFYPZEAJKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c19-13-8-6-12(7-9-13)14-16-17-15(20)18(14)10-11-4-2-1-3-5-11/h6-9,11,19H,1-5,10H2,(H,17,20).
What are the key properties of 4-(cyclohexylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(cyclohexylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 289.40 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135418187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).