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

C5H4F3N3O2S — CID 39733456

IUPAC2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C5H4F3N3O2S/c6-5(7,8)3-9-4(11-10-3)14-1-2(12)13/h1H2,(H,12,13)(H,9,10,11)
InChIKeyJLDZMPUGFODZFC-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.00
Rot. Bonds3

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

2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 39733456) has the molecular formula C5H4F3N3O2S and a molecular weight of 227.17 g/mol. Its IUPAC name is 2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID39733456
Molecular FormulaC5H4F3N3O2S
Molecular Weight227.17 g/mol
Exact Mass227.00
IUPAC Name2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C5H4F3N3O2S/c6-5(7,8)3-9-4(11-10-3)14-1-2(12)13/h1H2,(H,12,13)(H,9,10,11)
InChIKeyJLDZMPUGFODZFC-UHFFFAOYSA-N
XLogP1.00
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(trifluoromethyl)-3-[(Z)-4-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]but-2-enyl]sulfanyl-1H-1,2,4-triazole
CID 99724847
[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl] thiohypofluorite
CID 20684997
potassium;5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylate;hydrate
CID 162341841
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 11278361
3-(naphthalen-2-ylmethylsulfanyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 91686963
2-[[5-(4-bromo-1H-pyrazol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118480096
N-(tert-butylcarbamoyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17444491
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342254
N-benzyl-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42487465
2-[[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693306
3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid
CID 77005692
N-(1-adamantyl)-2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17458889

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 39733456) is 2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is JLDZMPUGFODZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3O2S/c6-5(7,8)3-9-4(11-10-3)14-1-2(12)13/h1H2,(H,12,13)(H,9,10,11).
What are the key properties of 2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 227.17 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 39733456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).