2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C24H17F3N3O3S- — CID 2427715

IUPAC2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C([O-])CSc1nnc(COc2ccccc2-c2ccccc2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C24H18F3N3O3S/c25-24(26,27)18-11-5-6-12-19(18)30-21(28-29-23(30)34-15-22(31)32)14-33-20-13-7-4-10-17(20)16-8-2-1-3-9-16/h1-13H,14-15H2,(H,31,32)/p-1
InChIKeyYBVAPAKHCURCNT-UHFFFAOYSA-M
MW484.48 g/mol
LogP4.37
Rot. Bonds8

About 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2427715) has the molecular formula C24H17F3N3O3S- and a molecular weight of 484.48 g/mol. Its IUPAC name is 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2427715
Molecular FormulaC24H17F3N3O3S-
Molecular Weight484.48 g/mol
Exact Mass484.09
IUPAC Name2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESO=C([O-])CSc1nnc(COc2ccccc2-c2ccccc2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C24H18F3N3O3S/c25-24(26,27)18-11-5-6-12-19(18)30-21(28-29-23(30)34-15-22(31)32)14-33-20-13-7-4-10-17(20)16-8-2-1-3-9-16/h1-13H,14-15H2,(H,31,32)/p-1
InChIKeyYBVAPAKHCURCNT-UHFFFAOYSA-M
XLogP4.37
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

methyl 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16505005
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 99683084
3-[[4-(2-methoxyphenyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4H-1,2,4-oxadiazol-5-one
CID 166327955
2-[[5-[(2-methoxyphenoxy)methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1176924
1-phenyl-2-[[2-(trifluoromethyl)phenyl]methoxy]benzene
CID 173255232
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6952051
1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 4853438
2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6978187
tert-butyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40585740
methyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2103289
2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1154740
1-phenyl-2-(2,2,2-trifluoroethoxy)benzene
CID 86122224

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2427715) is 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is O=C([O-])CSc1nnc(COc2ccccc2-c2ccccc2)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is YBVAPAKHCURCNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H18F3N3O3S/c25-24(26,27)18-11-5-6-12-19(18)30-21(28-29-23(30)34-15-22(31)32)14-33-20-13-7-4-10-17(20)16-8-2-1-3-9-16/h1-13H,14-15H2,(H,31,32)/p-1.
What are the key properties of 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 484.48 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2427715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).