3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

C21H19ClF3N3OS — CID 5137897

IUPAC3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESFC(F)(F)c1cccc(-n2c(SCC3CCCCO3)nnc2-c2ccccc2Cl)c1
InChIInChI=1S/C21H19ClF3N3OS/c22-18-10-2-1-9-17(18)19-26-27-20(30-13-16-8-3-4-11-29-16)28(19)15-7-5-6-14(12-15)21(23,24)25/h1-2,5-7,9-10,12,16H,3-4,8,11,13H2
InChIKeyOYHDNPFVJDFPPI-UHFFFAOYSA-N
MW453.92 g/mol
LogP6.27
Rot. Bonds5

About 3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 5137897) has the molecular formula C21H19ClF3N3OS and a molecular weight of 453.92 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID5137897
Molecular FormulaC21H19ClF3N3OS
Molecular Weight453.92 g/mol
Exact Mass453.09
IUPAC Name3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESFC(F)(F)c1cccc(-n2c(SCC3CCCCO3)nnc2-c2ccccc2Cl)c1
InChIInChI=1S/C21H19ClF3N3OS/c22-18-10-2-1-9-17(18)19-26-27-20(30-13-16-8-3-4-11-29-16)28(19)15-7-5-6-14(12-15)21(23,24)25/h1-2,5-7,9-10,12,16H,3-4,8,11,13H2
InChIKeyOYHDNPFVJDFPPI-UHFFFAOYSA-N
XLogP6.27
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.92
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1241902
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 7149649
3-(2-chlorophenyl)-4-cyclopentyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 84601796
4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 5228788
3-[(4-methoxyphenoxy)methyl]-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 42966777
3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3330077
3-[4-(3,4-dichlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 42966719
2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 2079096
2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 3569173
2-[5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2963604
3-(oxan-2-ylmethylsulfanyl)-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3000170
2-[[5-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide
CID 2475238

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 5137897) is 3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is FC(F)(F)c1cccc(-n2c(SCC3CCCCO3)nnc2-c2ccccc2Cl)c1.
What is the InChIKey of 3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is OYHDNPFVJDFPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3OS/c22-18-10-2-1-9-17(18)19-26-27-20(30-13-16-8-3-4-11-29-16)28(19)15-7-5-6-14(12-15)21(23,24)25/h1-2,5-7,9-10,12,16H,3-4,8,11,13H2.
What are the key properties of 3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 453.92 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 5137897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).