5-(2,2-difluorocyclopropyl)-2-ethyltriazole-4-carboxylic acid

C8H9F2N3O2 — CID 175864448

IUPAC5-(2,2-difluorocyclopropyl)-2-ethyltriazole-4-carboxylic acid
SMILESCCn1nc(C(=O)O)c(C2CC2(F)F)n1
InChIInChI=1S/C8H9F2N3O2/c1-2-13-11-5(4-3-8(4,9)10)6(12-13)7(14)15/h4H,2-3H2,1H3,(H,14,15)
InChIKeyUHRBSWRZQPTHMV-UHFFFAOYSA-N
MW217.17 g/mol
LogP1.12
Rot. Bonds3

About 5-(2,2-difluorocyclopropyl)-2-ethyltriazole-4-carboxylic acid

5-(2,2-difluorocyclopropyl)-2-ethyltriazole-4-carboxylic acid (PubChem CID 175864448) has the molecular formula C8H9F2N3O2 and a molecular weight of 217.17 g/mol. Its IUPAC name is 5-(2,2-difluorocyclopropyl)-2-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-difluorocyclopropyl)-2-ethyltriazole-4-carboxylic acid
PubChem CID175864448
Molecular FormulaC8H9F2N3O2
Molecular Weight217.17 g/mol
Exact Mass217.07
IUPAC Name5-(2,2-difluorocyclopropyl)-2-ethyltriazole-4-carboxylic acid
SMILESCCn1nc(C(=O)O)c(C2CC2(F)F)n1
InChIInChI=1S/C8H9F2N3O2/c1-2-13-11-5(4-3-8(4,9)10)6(12-13)7(14)15/h4H,2-3H2,1H3,(H,14,15)
InChIKeyUHRBSWRZQPTHMV-UHFFFAOYSA-N
XLogP1.12
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluorocyclopropyl)-2-ethyltriazole-4-carboxylic acid?
The IUPAC name of 5-(2,2-difluorocyclopropyl)-2-ethyltriazole-4-carboxylic acid (CID 175864448) is 5-(2,2-difluorocyclopropyl)-2-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(2,2-difluorocyclopropyl)-2-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 5-(2,2-difluorocyclopropyl)-2-ethyltriazole-4-carboxylic acid is CCn1nc(C(=O)O)c(C2CC2(F)F)n1.
What is the InChIKey of 5-(2,2-difluorocyclopropyl)-2-ethyltriazole-4-carboxylic acid?
The InChIKey is UHRBSWRZQPTHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O2/c1-2-13-11-5(4-3-8(4,9)10)6(12-13)7(14)15/h4H,2-3H2,1H3,(H,14,15).
What are the key properties of 5-(2,2-difluorocyclopropyl)-2-ethyltriazole-4-carboxylic acid?
5-(2,2-difluorocyclopropyl)-2-ethyltriazole-4-carboxylic acid has a molecular weight of 217.17 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluorocyclopropyl)-2-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 175864448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).