5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid

C7H9F2N3O4S — CID 102644759

IUPAC5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid
SMILESCS(=O)(=O)CCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C7H9F2N3O4S/c1-17(15,16)3-2-12-5(6(8)9)4(7(13)14)10-11-12/h6H,2-3H2,1H3,(H,13,14)
InChIKeyXXSJWGNNCVFTAW-UHFFFAOYSA-N
MW269.23 g/mol
LogP-0.04
Rot. Bonds5

About 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid

5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid (PubChem CID 102644759) has the molecular formula C7H9F2N3O4S and a molecular weight of 269.23 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid
PubChem CID102644759
Molecular FormulaC7H9F2N3O4S
Molecular Weight269.23 g/mol
Exact Mass269.03
IUPAC Name5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid
SMILESCS(=O)(=O)CCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C7H9F2N3O4S/c1-17(15,16)3-2-12-5(6(8)9)4(7(13)14)10-11-12/h6H,2-3H2,1H3,(H,13,14)
InChIKeyXXSJWGNNCVFTAW-UHFFFAOYSA-N
XLogP-0.04
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 62054895
5-(difluoromethyl)-1-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 71757344
1-(2,2-difluoroethyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 62055759
5,5-dioxo-4H,6H,7H-5lambda6-[1,2,3]triazolo[4,3-c][1,4]thiazine-3-carboxylic acid
CID 84682471
1-(propan-2-yl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 71695480
1-ethyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 71695481
1-propyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 82204868
5-Methyl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
CID 64565122
1-(2-Fluoroethyl)-5-methyltriazole-4-carboxylic acid
CID 80693997
1-(3-Fluoropropyl)-5-methyltriazole-4-carboxylic acid
CID 81113316
1-butyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 82205264
1-(2-Carboxyethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82209030

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid (CID 102644759) is 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid is CS(=O)(=O)CCn1nnc(C(=O)O)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid?
The InChIKey is XXSJWGNNCVFTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O4S/c1-17(15,16)3-2-12-5(6(8)9)4(7(13)14)10-11-12/h6H,2-3H2,1H3,(H,13,14).
What are the key properties of 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid?
5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid has a molecular weight of 269.23 g/mol, XLogP of -0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).