4-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]-1H-triazole-5-carboxylic acid

C16H12F5N3O3S — CID 155386983

IUPAC4-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1OCc1ccc(-c2ccc(S(F)(F)(F)(F)F)cc2)cc1
InChIInChI=1S/C16H12F5N3O3S/c17-28(18,19,20,21)13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-27-15-14(16(25)26)22-24-23-15/h1-8H,9H2,(H,25,26)(H,22,23,24)
InChIKeyVGBWNQFFMKFROF-UHFFFAOYSA-N
MW421.35 g/mol
LogP5.41
Rot. Bonds6

About 4-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]-1H-triazole-5-carboxylic acid

4-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]-1H-triazole-5-carboxylic acid (PubChem CID 155386983) has the molecular formula C16H12F5N3O3S and a molecular weight of 421.35 g/mol. Its IUPAC name is 4-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]-1H-triazole-5-carboxylic acid
PubChem CID155386983
Molecular FormulaC16H12F5N3O3S
Molecular Weight421.35 g/mol
Exact Mass421.05
IUPAC Name4-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1OCc1ccc(-c2ccc(S(F)(F)(F)(F)F)cc2)cc1
InChIInChI=1S/C16H12F5N3O3S/c17-28(18,19,20,21)13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-27-15-14(16(25)26)22-24-23-15/h1-8H,9H2,(H,25,26)(H,22,23,24)
InChIKeyVGBWNQFFMKFROF-UHFFFAOYSA-N
XLogP5.41
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chlorophenyl)methoxy]-1H-triazole-5-carboxylic acid
CID 139448954
4-[[4-(difluoromethoxy)phenyl]methoxy]-1H-triazole-5-carboxylic acid
CID 139448951
(E)-2-amino-3-hydrazinyl-3-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]prop-2-enoic acid
CID 153336983
4-[4-cyano-3-[(4-fluorophenyl)methoxy]phenoxy]-1H-triazole-5-carboxylic acid
CID 155250609
4-[4-(2-fluorophenyl)phenoxy]-1H-triazole-5-carboxylic acid
CID 139435009
4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid
CID 155250421
4-[(6-chloro-3-pyridinyl)oxy]-1H-triazole-5-carboxylic acid
CID 153390835
4-(4-tert-butylphenoxy)-1H-triazole-5-carboxylic acid
CID 137067793
(4-phenylphenyl)methyl carbamate
CID 123751479
3,5-difluoro-4-[(4-fluorophenyl)methoxy]benzoic acid
CID 79887700
2-[(4-phenylphenyl)methoxy]benzamide
CID 8011325
4-[4-(4-chlorophenyl)-3-(cyclopentylmethoxy)phenoxy]-1H-triazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250396

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]-1H-triazole-5-carboxylic acid?
The IUPAC name of 4-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]-1H-triazole-5-carboxylic acid (CID 155386983) is 4-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 4-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]-1H-triazole-5-carboxylic acid?
The canonical SMILES for 4-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]-1H-triazole-5-carboxylic acid is O=C(O)c1[nH]nnc1OCc1ccc(-c2ccc(S(F)(F)(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]-1H-triazole-5-carboxylic acid?
The InChIKey is VGBWNQFFMKFROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5N3O3S/c17-28(18,19,20,21)13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-27-15-14(16(25)26)22-24-23-15/h1-8H,9H2,(H,25,26)(H,22,23,24).
What are the key properties of 4-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]-1H-triazole-5-carboxylic acid?
4-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]-1H-triazole-5-carboxylic acid has a molecular weight of 421.35 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 155386983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).