4-cyclohexyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole

C20H23F2N5OS — CID 24562096

IUPAC4-cyclohexyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCc3nccn3C(F)F)n2C2CCCCC2)cc1
InChIInChI=1S/C20H23F2N5OS/c1-28-16-9-7-14(8-10-16)18-24-25-20(27(18)15-5-3-2-4-6-15)29-13-17-23-11-12-26(17)19(21)22/h7-12,15,19H,2-6,13H2,1H3
InChIKeyFISJFDIBUZSUCG-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.34
Rot. Bonds7

About 4-cyclohexyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole

4-cyclohexyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole (PubChem CID 24562096) has the molecular formula C20H23F2N5OS and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-cyclohexyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclohexyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
PubChem CID24562096
Molecular FormulaC20H23F2N5OS
Molecular Weight419.50 g/mol
Exact Mass419.16
IUPAC Name4-cyclohexyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCc3nccn3C(F)F)n2C2CCCCC2)cc1
InChIInChI=1S/C20H23F2N5OS/c1-28-16-9-7-14(8-10-16)18-24-25-20(27(18)15-5-3-2-4-6-15)29-13-17-23-11-12-26(17)19(21)22/h7-12,15,19H,2-6,13H2,1H3
InChIKeyFISJFDIBUZSUCG-UHFFFAOYSA-N
XLogP5.34
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-cyclohexyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 78762729
4-cyclopropyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole
CID 134045934
1-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7895795
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 45149335
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 7558472
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7906271
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazole
CID 24562143
3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 24562137
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 37140967
methyl 1-[2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 37141041
(2R)-2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 41156113
N'-[2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 4854920

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 4-cyclohexyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole (CID 24562096) is 4-cyclohexyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-cyclohexyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 4-cyclohexyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole is COc1ccc(-c2nnc(SCc3nccn3C(F)F)n2C2CCCCC2)cc1.
What is the InChIKey of 4-cyclohexyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole?
The InChIKey is FISJFDIBUZSUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5OS/c1-28-16-9-7-14(8-10-16)18-24-25-20(27(18)15-5-3-2-4-6-15)29-13-17-23-11-12-26(17)19(21)22/h7-12,15,19H,2-6,13H2,1H3.
What are the key properties of 4-cyclohexyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole?
4-cyclohexyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole has a molecular weight of 419.50 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 24562096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).