2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid

C17H10F6N4O5S — CID 155250214

IUPAC2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1n[nH]nc1Sc1ccc(-c2ccc(OC(F)(F)F)cn2)cc1
InChIInChI=1S/C15H9F3N4O3S.C2HF3O2/c16-15(17,18)25-9-3-6-11(19-7-9)8-1-4-10(5-2-8)26-13-12(14(23)24)20-22-21-13;3-2(4,5)1(6)7/h1-7H,(H,23,24)(H,20,21,22);(H,6,7)
InChIKeyOCWJEYUATKMDCH-UHFFFAOYSA-N
MW496.35 g/mol
LogP4.25
Rot. Bonds5

About 2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid

2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid (PubChem CID 155250214) has the molecular formula C17H10F6N4O5S and a molecular weight of 496.35 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid
PubChem CID155250214
Molecular FormulaC17H10F6N4O5S
Molecular Weight496.35 g/mol
Exact Mass496.03
IUPAC Name2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1n[nH]nc1Sc1ccc(-c2ccc(OC(F)(F)F)cn2)cc1
InChIInChI=1S/C15H9F3N4O3S.C2HF3O2/c16-15(17,18)25-9-3-6-11(19-7-9)8-1-4-10(5-2-8)26-13-12(14(23)24)20-22-21-13;3-2(4,5)1(6)7/h1-7H,(H,23,24)(H,20,21,22);(H,6,7)
InChIKeyOCWJEYUATKMDCH-UHFFFAOYSA-N
XLogP4.25
TPSA138.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.35
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[4-[4-(2-methylpiperidin-1-yl)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250251
2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-2H-triazole-4-carboxylate;2-methylpropanoyloxymethyl 5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylate;5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid
CID 161163687
(E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoic acid
CID 142618533
5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]sulfanyl-2H-triazole-4-carboxylic acid
CID 155250507
ethyl (E)-3-amino-2-hydrazinyl-3-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanylprop-2-enoate
CID 142618529
1-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one
CID 67889873
4-(5-ethoxy-2-pyridinyl)benzoic acid
CID 110282358
(2,2,2-trifluoroacetyl) 5-[4-(4-piperidin-1-ylphenyl)phenyl]sulfanyl-2H-triazole-4-carboxylate
CID 155250297
5-[[2-[3-chloro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfanyl]-2H-triazole-4-carboxylic acid
CID 155250208
2-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-N-(1,3-thiazol-2-yl)acetamide;2,2,2-trifluoroacetic acid
CID 86638137
tert-butyl 2-methyl-2-[[4-[2-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate
CID 59759366
5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyl-3-tritylimidazole-4-carboxylic acid
CID 161163688

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid?
The IUPAC name of 2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid (CID 155250214) is 2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid?
The canonical SMILES for 2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid is O=C(O)C(F)(F)F.O=C(O)c1n[nH]nc1Sc1ccc(-c2ccc(OC(F)(F)F)cn2)cc1.
What is the InChIKey of 2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid?
The InChIKey is OCWJEYUATKMDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N4O3S.C2HF3O2/c16-15(17,18)25-9-3-6-11(19-7-9)8-1-4-10(5-2-8)26-13-12(14(23)24)20-22-21-13;3-2(4,5)1(6)7/h1-7H,(H,23,24)(H,20,21,22);(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid?
2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid has a molecular weight of 496.35 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;5-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenyl]sulfanyl-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 155250214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).