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

C9H9F2N5O3 — CID 102644750

IUPAC5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
SMILESCCc1nnc(Cn2nnc(C(=O)O)c2C(F)F)o1
InChIInChI=1S/C9H9F2N5O3/c1-2-4-12-13-5(19-4)3-16-7(8(10)11)6(9(17)18)14-15-16/h8H,2-3H2,1H3,(H,17,18)
InChIKeyCBIRCXGDMAKWJJ-UHFFFAOYSA-N
MW273.20 g/mol
LogP0.91
Rot. Bonds5

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

5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid (PubChem CID 102644750) has the molecular formula C9H9F2N5O3 and a molecular weight of 273.20 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
PubChem CID102644750
Molecular FormulaC9H9F2N5O3
Molecular Weight273.20 g/mol
Exact Mass273.07
IUPAC Name5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
SMILESCCc1nnc(Cn2nnc(C(=O)O)c2C(F)F)o1
InChIInChI=1S/C9H9F2N5O3/c1-2-4-12-13-5(19-4)3-16-7(8(10)11)6(9(17)18)14-15-16/h8H,2-3H2,1H3,(H,17,18)
InChIKeyCBIRCXGDMAKWJJ-UHFFFAOYSA-N
XLogP0.91
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carboxylic acid
CID 62055766
1-[2-Oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642825
1-[(5-Ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642887
1-(2-Butoxyethyl)-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644440
1-[(5-Tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644518
5-(Difluoromethyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid
CID 102644532
5-(difluoromethyl)-1-(2-ethoxyethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 102644587
5-(Difluoromethyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
CID 102644609
5-(Difluoromethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid
CID 102644621
5-(Difluoromethyl)-1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]triazole-4-carboxylic acid
CID 102644660
5-(Difluoromethyl)-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 102644690
5-(Difluoromethyl)-1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 102644742

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid (CID 102644750) is 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid is CCc1nnc(Cn2nnc(C(=O)O)c2C(F)F)o1.
What is the InChIKey of 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is CBIRCXGDMAKWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N5O3/c1-2-4-12-13-5(19-4)3-16-7(8(10)11)6(9(17)18)14-15-16/h8H,2-3H2,1H3,(H,17,18).
What are the key properties of 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid?
5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 273.20 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 102644750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).