5-(difluoromethyl)-1-(2-propan-2-ylsulfonylethyl)triazole-4-carboxylic acid

C9H13F2N3O4S — CID 106729281

IUPAC5-(difluoromethyl)-1-(2-propan-2-ylsulfonylethyl)triazole-4-carboxylic acid
SMILESCC(C)S(=O)(=O)CCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C9H13F2N3O4S/c1-5(2)19(17,18)4-3-14-7(8(10)11)6(9(15)16)12-13-14/h5,8H,3-4H2,1-2H3,(H,15,16)
InChIKeySZAZPINDVYBFIO-UHFFFAOYSA-N
MW297.28 g/mol
LogP0.74
Rot. Bonds6

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

5-(difluoromethyl)-1-(2-propan-2-ylsulfonylethyl)triazole-4-carboxylic acid (PubChem CID 106729281) has the molecular formula C9H13F2N3O4S and a molecular weight of 297.28 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(2-propan-2-ylsulfonylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(2-propan-2-ylsulfonylethyl)triazole-4-carboxylic acid
PubChem CID106729281
Molecular FormulaC9H13F2N3O4S
Molecular Weight297.28 g/mol
Exact Mass297.06
IUPAC Name5-(difluoromethyl)-1-(2-propan-2-ylsulfonylethyl)triazole-4-carboxylic acid
SMILESCC(C)S(=O)(=O)CCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C9H13F2N3O4S/c1-5(2)19(17,18)4-3-14-7(8(10)11)6(9(15)16)12-13-14/h5,8H,3-4H2,1-2H3,(H,15,16)
InChIKeySZAZPINDVYBFIO-UHFFFAOYSA-N
XLogP0.74
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-(2-propan-2-ylsulfonylethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-(2-propan-2-ylsulfonylethyl)triazole-4-carboxylic acid (CID 106729281) is 5-(difluoromethyl)-1-(2-propan-2-ylsulfonylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-(2-propan-2-ylsulfonylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-(2-propan-2-ylsulfonylethyl)triazole-4-carboxylic acid is CC(C)S(=O)(=O)CCn1nnc(C(=O)O)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-(2-propan-2-ylsulfonylethyl)triazole-4-carboxylic acid?
The InChIKey is SZAZPINDVYBFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O4S/c1-5(2)19(17,18)4-3-14-7(8(10)11)6(9(15)16)12-13-14/h5,8H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 5-(difluoromethyl)-1-(2-propan-2-ylsulfonylethyl)triazole-4-carboxylic acid?
5-(difluoromethyl)-1-(2-propan-2-ylsulfonylethyl)triazole-4-carboxylic acid has a molecular weight of 297.28 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(2-propan-2-ylsulfonylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 106729281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).