4-cyclohexyl-3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-1H-1,2,4-triazole-5-thione

C20H19F2N3OS — CID 135665926

IUPAC4-cyclohexyl-3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2ccc(F)cc2F)cc1-c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C20H19F2N3OS/c21-13-7-8-15(17(22)11-13)12-6-9-18(26)16(10-12)19-23-24-20(27)25(19)14-4-2-1-3-5-14/h6-11,14,26H,1-5H2,(H,24,27)
InChIKeyGVTVQYYNAZMION-UHFFFAOYSA-N
MW387.46 g/mol
LogP5.76
Rot. Bonds3

About 4-cyclohexyl-3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-1H-1,2,4-triazole-5-thione

4-cyclohexyl-3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 135665926) has the molecular formula C20H19F2N3OS and a molecular weight of 387.46 g/mol. Its IUPAC name is 4-cyclohexyl-3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-1H-1,2,4-triazole-5-thione
PubChem CID135665926
Molecular FormulaC20H19F2N3OS
Molecular Weight387.46 g/mol
Exact Mass387.12
IUPAC Name4-cyclohexyl-3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2ccc(F)cc2F)cc1-c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C20H19F2N3OS/c21-13-7-8-15(17(22)11-13)12-6-9-18(26)16(10-12)19-23-24-20(27)25(19)14-4-2-1-3-5-14/h6-11,14,26H,1-5H2,(H,24,27)
InChIKeyGVTVQYYNAZMION-UHFFFAOYSA-N
XLogP5.76
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.46
LogP ≤ 55.76
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

2-(4-benzyl-5-mercapto-4H-1,2,4-triazol-3-yl)phenol
CID 695551
2,4-Dihydro-5-(2-hydroxyphenyl)-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 738808
6-(4-Ethyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)cyclohexa-2,4-dien-1-one
CID 719792
4-(4-Benzyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)cyclohexa-2,5-dien-1-one
CID 801877
3-(4-Ethyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)-2-naphthalenone
CID 860814
3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 135665921
3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 135665923
3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 135665924
3-[2-(4-hydroxyphenyl)ethyl]-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 2797306
4-[2-(4-hydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146562924
4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione
CID 162425186
4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(2-phenylphenyl)-1H-1,2,4-triazole-5-thione
CID 162425192

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-1H-1,2,4-triazole-5-thione (CID 135665926) is 4-cyclohexyl-3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-1H-1,2,4-triazole-5-thione is Oc1ccc(-c2ccc(F)cc2F)cc1-c1n[nH]c(=S)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GVTVQYYNAZMION-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3OS/c21-13-7-8-15(17(22)11-13)12-6-9-18(26)16(10-12)19-23-24-20(27)25(19)14-4-2-1-3-5-14/h6-11,14,26H,1-5H2,(H,24,27).
What are the key properties of 4-cyclohexyl-3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 387.46 g/mol, XLogP of 5.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135665926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).