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

C9H8F3N5O3 — CID 102642887

IUPAC1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCCc1nnc(Cn2nnc(C(=O)O)c2C(F)(F)F)o1
InChIInChI=1S/C9H8F3N5O3/c1-2-4-13-14-5(20-4)3-17-7(9(10,11)12)6(8(18)19)15-16-17/h2-3H2,1H3,(H,18,19)
InChIKeyBEDRRGPCJBNLRV-UHFFFAOYSA-N
MW291.19 g/mol
LogP0.99
Rot. Bonds4

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

1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642887) has the molecular formula C9H8F3N5O3 and a molecular weight of 291.19 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642887
Molecular FormulaC9H8F3N5O3
Molecular Weight291.19 g/mol
Exact Mass291.06
IUPAC Name1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCCc1nnc(Cn2nnc(C(=O)O)c2C(F)(F)F)o1
InChIInChI=1S/C9H8F3N5O3/c1-2-4-13-14-5(20-4)3-17-7(9(10,11)12)6(8(18)19)15-16-17/h2-3H2,1H3,(H,18,19)
InChIKeyBEDRRGPCJBNLRV-UHFFFAOYSA-N
XLogP0.99
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642887) is 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is CCc1nnc(Cn2nnc(C(=O)O)c2C(F)(F)F)o1.
What is the InChIKey of 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is BEDRRGPCJBNLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5O3/c1-2-4-13-14-5(20-4)3-17-7(9(10,11)12)6(8(18)19)15-16-17/h2-3H2,1H3,(H,18,19).
What are the key properties of 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 291.19 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).