5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid

C3HF4N3O2S — CID 91807538

IUPAC5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid
SMILESO=S(O)C1(C(F)(F)F)N=NC(F)=N1
InChIInChI=1S/C3HF4N3O2S/c4-1-8-3(10-9-1,13(11)12)2(5,6)7/h(H,11,12)
InChIKeyNIHWJCXNDTZXAV-UHFFFAOYSA-N
MW219.12 g/mol
LogP1.22
Rot. Bonds1

About 5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid

5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid (PubChem CID 91807538) has the molecular formula C3HF4N3O2S and a molecular weight of 219.12 g/mol. Its IUPAC name is 5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid.

Molecular Properties

Compound Name5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid
PubChem CID91807538
Molecular FormulaC3HF4N3O2S
Molecular Weight219.12 g/mol
Exact Mass218.97
IUPAC Name5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid
SMILESO=S(O)C1(C(F)(F)F)N=NC(F)=N1
InChIInChI=1S/C3HF4N3O2S/c4-1-8-3(10-9-1,13(11)12)2(5,6)7/h(H,11,12)
InChIKeyNIHWJCXNDTZXAV-UHFFFAOYSA-N
XLogP1.22
TPSA74.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.12
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinate
CID 91807537
sodium;hydride;1-(trifluoromethyl)cyclopropane-1-sulfinic acid
CID 174960077
1,1,1,2,3,3,3-heptafluoropropane-2-sulfinic acid
CID 12522022
bis(2,3,4,5,6-pentafluorophenol);sulfurous acid
CID 71331282
2,3-difluoro-2-(trifluoromethyl)azirine
CID 6420998
2,5-difluorobenzene-1,4-disulfinic acid
CID 91023556
2-(trifluoromethyl)-1,3-thiazole-5-sulfinic acid
CID 146571352
(2R,5R)-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperazine-1,4-disulfinic acid
CID 89216079
CID 158173301
CID 158173301
5-[5-[1-[1-[5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-3-yl]-4-fluoro-2-methylphenyl]-2,2,2-trifluoroethyl]sulfinyl-2,2,2-trifluoroethyl]-2-fluoro-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
CID 87175982
bis(1,1,1,3,3,3-hexafluoropropan-2-ol);sulfurous acid
CID 71441894
2-amino-5-fluoro-5-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)-1,3-thiazol-4-ol
CID 15456269

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid?
The IUPAC name of 5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid (CID 91807538) is 5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid.
What is the SMILES notation for 5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid?
The canonical SMILES for 5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid is O=S(O)C1(C(F)(F)F)N=NC(F)=N1.
What is the InChIKey of 5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid?
The InChIKey is NIHWJCXNDTZXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HF4N3O2S/c4-1-8-3(10-9-1,13(11)12)2(5,6)7/h(H,11,12).
What are the key properties of 5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid?
5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid has a molecular weight of 219.12 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid is sourced from PubChem (CID 91807538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).