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

C25H20F3N3O3S — CID 16505005

IUPACmethyl 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(COc2ccccc2-c2ccccc2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C25H20F3N3O3S/c1-33-23(32)16-35-24-30-29-22(31(24)20-13-7-6-12-19(20)25(26,27)28)15-34-21-14-8-5-11-18(21)17-9-3-2-4-10-17/h2-14H,15-16H2,1H3
InChIKeyYOXHQZQQRHVDIV-UHFFFAOYSA-N
MW499.51 g/mol
LogP5.80
Rot. Bonds8

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

methyl 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 16505005) has the molecular formula C25H20F3N3O3S and a molecular weight of 499.51 g/mol. Its IUPAC name is methyl 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID16505005
Molecular FormulaC25H20F3N3O3S
Molecular Weight499.51 g/mol
Exact Mass499.12
IUPAC Namemethyl 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(COc2ccccc2-c2ccccc2)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C25H20F3N3O3S/c1-33-23(32)16-35-24-30-29-22(31(24)20-13-7-6-12-19(20)25(26,27)28)15-34-21-14-8-5-11-18(21)17-9-3-2-4-10-17/h2-14H,15-16H2,1H3
InChIKeyYOXHQZQQRHVDIV-UHFFFAOYSA-N
XLogP5.80
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 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

2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2427715
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
methyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2103289
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
methyl 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40568292
tert-butyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40585740
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17136960
2-[[4-(2-methoxyethyl)-5-[(2-phenylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide
CID 16592304
tert-butyl 2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42966776
methyl 2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159387
3,4,5-triethoxy-N-[[4-(2-methoxyphenyl)-5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44911491

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 16505005) is methyl 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(COc2ccccc2-c2ccccc2)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is YOXHQZQQRHVDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O3S/c1-33-23(32)16-35-24-30-29-22(31(24)20-13-7-6-12-19(20)25(26,27)28)15-34-21-14-8-5-11-18(21)17-9-3-2-4-10-17/h2-14H,15-16H2,1H3.
What are the key properties of methyl 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 499.51 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(2-phenylphenoxy)methyl]-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 16505005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).