5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid

C9H8F2N4O3 — CID 102644683

IUPAC5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESCc1ocnc1Cn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C9H8F2N4O3/c1-4-5(12-3-18-4)2-15-7(8(10)11)6(9(16)17)13-14-15/h3,8H,2H2,1H3,(H,16,17)
InChIKeyVAONVORIRHLEOE-UHFFFAOYSA-N
MW258.18 g/mol
LogP1.26
Rot. Bonds4

About 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid

5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid (PubChem CID 102644683) has the molecular formula C9H8F2N4O3 and a molecular weight of 258.18 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
PubChem CID102644683
Molecular FormulaC9H8F2N4O3
Molecular Weight258.18 g/mol
Exact Mass258.06
IUPAC Name5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid
SMILESCc1ocnc1Cn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C9H8F2N4O3/c1-4-5(12-3-18-4)2-15-7(8(10)11)6(9(16)17)13-14-15/h3,8H,2H2,1H3,(H,16,17)
InChIKeyVAONVORIRHLEOE-UHFFFAOYSA-N
XLogP1.26
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid (CID 102644683) is 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid is Cc1ocnc1Cn1nnc(C(=O)O)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is VAONVORIRHLEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N4O3/c1-4-5(12-3-18-4)2-15-7(8(10)11)6(9(16)17)13-14-15/h3,8H,2H2,1H3,(H,16,17).
What are the key properties of 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid?
5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 258.18 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102644683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).