4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid

C16H10F3N3O3S — CID 155386949

IUPAC4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1Oc1ccc(-c2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C16H10F3N3O3S/c17-16(18,19)26-12-7-3-10(4-8-12)9-1-5-11(6-2-9)25-14-13(15(23)24)20-22-21-14/h1-8H,(H,23,24)(H,20,21,22)
InChIKeyNWPPAFDKKDCGTG-UHFFFAOYSA-N
MW381.34 g/mol
LogP4.57
Rot. Bonds5

About 4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid

4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid (PubChem CID 155386949) has the molecular formula C16H10F3N3O3S and a molecular weight of 381.34 g/mol. Its IUPAC name is 4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid
PubChem CID155386949
Molecular FormulaC16H10F3N3O3S
Molecular Weight381.34 g/mol
Exact Mass381.04
IUPAC Name4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1Oc1ccc(-c2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C16H10F3N3O3S/c17-16(18,19)26-12-7-3-10(4-8-12)9-1-5-11(6-2-9)25-14-13(15(23)24)20-22-21-14/h1-8H,(H,23,24)(H,20,21,22)
InChIKeyNWPPAFDKKDCGTG-UHFFFAOYSA-N
XLogP4.57
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-tert-butylphenoxy)-1H-triazole-5-carboxylic acid
CID 137067793
4-[4-(4-ethoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid
CID 139449248
4-[4-(2-fluorophenyl)phenoxy]-1H-triazole-5-carboxylic acid
CID 139435009
4-[4-(4-fluoro-3-methoxyphenyl)phenoxy]-1H-triazole-5-carboxylic acid
CID 139435034
4-[4-[4-(4,4-difluoropiperidin-1-yl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid
CID 155250421
4-[4-(3-methoxy-5-methylphenyl)phenoxy]-1H-triazole-5-carboxylic acid
CID 157091880
4-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-1H-triazole-5-carboxylic acid
CID 155415463
1-[4-[4-(4-pyridin-4-ylphenyl)phenoxy]-1H-triazol-5-yl]ethanone
CID 163428501
4-[3-(trifluoromethoxy)phenoxy]-1H-triazole-5-carboxylic acid
CID 146742138
4-[(6-chloro-3-pyridinyl)oxy]-1H-triazole-5-carboxylic acid
CID 153390835
1-[4-[4-(furan-3-yl)phenoxy]-1H-triazol-5-yl]ethanone
CID 163412338
sodium 4-(4-fluorophenoxy)-1H-triazole-5-carboxylate
CID 156635096

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid?
The IUPAC name of 4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid (CID 155386949) is 4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid?
The canonical SMILES for 4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid is O=C(O)c1[nH]nnc1Oc1ccc(-c2ccc(SC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid?
The InChIKey is NWPPAFDKKDCGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O3S/c17-16(18,19)26-12-7-3-10(4-8-12)9-1-5-11(6-2-9)25-14-13(15(23)24)20-22-21-14/h1-8H,(H,23,24)(H,20,21,22).
What are the key properties of 4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid?
4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid has a molecular weight of 381.34 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(trifluoromethylsulfanyl)phenyl]phenoxy]-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 155386949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).