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

C4H4F3N3O2S — CID 70328707

IUPAC4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid
SMILESCn1c(S(=O)O)nnc1C(F)(F)F
InChIInChI=1S/C4H4F3N3O2S/c1-10-2(4(5,6)7)8-9-3(10)13(11)12/h1H3,(H,11,12)
InChIKeyRXVUUXGNNNUUIV-UHFFFAOYSA-N
MW215.16 g/mol
LogP0.41
Rot. Bonds1

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

4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid (PubChem CID 70328707) has the molecular formula C4H4F3N3O2S and a molecular weight of 215.16 g/mol. Its IUPAC name is 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid.

Molecular Properties

Compound Name4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid
PubChem CID70328707
Molecular FormulaC4H4F3N3O2S
Molecular Weight215.16 g/mol
Exact Mass215.00
IUPAC Name4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid
SMILESCn1c(S(=O)O)nnc1C(F)(F)F
InChIInChI=1S/C4H4F3N3O2S/c1-10-2(4(5,6)7)8-9-3(10)13(11)12/h1H3,(H,11,12)
InChIKeyRXVUUXGNNNUUIV-UHFFFAOYSA-N
XLogP0.41
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.16
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid
CID 10933308
4-Ethyl-3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazole
CID 11085979
3-methanesulfonyl-4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 15279174
3-(Difluoromethyl)-4-methyl-5-methylsulfonyl-1,2,4-triazole
CID 18931522
1-methyl-3-trifluoromethyl-5-methylsulfonyl-1H-1,2,4-triazole
CID 21298098
4-Ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonic acid
CID 21475360
sodium 4-methyl-5-trifluoromethyl-4H-1,2,4-triazole-3-sulphonate
CID 23720353
Sodium;4-ethyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfonate
CID 23720354
4-Methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate
CID 40580666
1-Methyl-3-methylsulfonyl-5-(trifluoromethyl)-1,2,4-triazole
CID 57552051
1,4-Dimethyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-thiolate
CID 58997891
Potassium 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-thiolate
CID 158595514

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid?
The IUPAC name of 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid (CID 70328707) is 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid.
What is the SMILES notation for 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid?
The canonical SMILES for 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid is Cn1c(S(=O)O)nnc1C(F)(F)F.
What is the InChIKey of 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid?
The InChIKey is RXVUUXGNNNUUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3N3O2S/c1-10-2(4(5,6)7)8-9-3(10)13(11)12/h1H3,(H,11,12).
What are the key properties of 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid?
4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid has a molecular weight of 215.16 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(trifluoromethyl)-1,2,4-triazole-3-sulfinic acid is sourced from PubChem (CID 70328707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).