2-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C11H8F3N3O2S — CID 43164275

IUPAC2-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C11H8F3N3O2S/c12-11(13,14)7-3-1-2-6(4-7)9-15-10(17-16-9)20-5-8(18)19/h1-4H,5H2,(H,18,19)(H,15,16,17)
InChIKeyPZLGLQULKXBUAQ-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.67
Rot. Bonds4

About 2-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43164275) has the molecular formula C11H8F3N3O2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43164275
Molecular FormulaC11H8F3N3O2S
Molecular Weight303.27 g/mol
Exact Mass303.03
IUPAC Name2-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C11H8F3N3O2S/c12-11(13,14)7-3-1-2-6(4-7)9-15-10(17-16-9)20-5-8(18)19/h1-4H,5H2,(H,18,19)(H,15,16,17)
InChIKeyPZLGLQULKXBUAQ-UHFFFAOYSA-N
XLogP2.67
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-phenyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole
CID 2133314
(4-Allyl-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 794133
2-{[4-amino-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 654934
3-(methylthio)-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
CID 2743576
1H-1,2,4-Triazole, 3-(4-fluorophenyl)-5-(methylthio)-
CID 3088007
2-((4-Amino-5-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
CID 662700
5-Phenyl-3-prop-2-ynylthio-1H-1,2,4-triazole
CID 2726127
3-ethylsulfanyl-5-phenyl-1H-1,2,4-triazole
CID 1538732
1-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 2743441
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]ethanol
CID 2989988
2-{[5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 362210
2-[[5-(3-naphthalen-2-ylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 71555452

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43164275) is 2-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is PZLGLQULKXBUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2S/c12-11(13,14)7-3-1-2-6(4-7)9-15-10(17-16-9)20-5-8(18)19/h1-4H,5H2,(H,18,19)(H,15,16,17).
What are the key properties of 2-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 303.27 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43164275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).