5-(difluoromethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid

C8H7F2N5O3 — CID 102644690

IUPAC5-(difluoromethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
SMILESCc1nnc(Cn2nnc(C(=O)O)c2C(F)F)o1
InChIInChI=1S/C8H7F2N5O3/c1-3-11-12-4(18-3)2-15-6(7(9)10)5(8(16)17)13-14-15/h7H,2H2,1H3,(H,16,17)
InChIKeyLEYIGTHUHQBSRK-UHFFFAOYSA-N
MW259.17 g/mol
LogP0.65
Rot. Bonds4

About 5-(difluoromethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid

5-(difluoromethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid (PubChem CID 102644690) has the molecular formula C8H7F2N5O3 and a molecular weight of 259.17 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
PubChem CID102644690
Molecular FormulaC8H7F2N5O3
Molecular Weight259.17 g/mol
Exact Mass259.05
IUPAC Name5-(difluoromethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
SMILESCc1nnc(Cn2nnc(C(=O)O)c2C(F)F)o1
InChIInChI=1S/C8H7F2N5O3/c1-3-11-12-4(18-3)2-15-6(7(9)10)5(8(16)17)13-14-15/h7H,2H2,1H3,(H,16,17)
InChIKeyLEYIGTHUHQBSRK-UHFFFAOYSA-N
XLogP0.65
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid (CID 102644690) is 5-(difluoromethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid is Cc1nnc(Cn2nnc(C(=O)O)c2C(F)F)o1.
What is the InChIKey of 5-(difluoromethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is LEYIGTHUHQBSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2N5O3/c1-3-11-12-4(18-3)2-15-6(7(9)10)5(8(16)17)13-14-15/h7H,2H2,1H3,(H,16,17).
What are the key properties of 5-(difluoromethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid?
5-(difluoromethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 259.17 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102644690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).