1-(2,2-difluoroethyl)-5-ethyltriazole-4-carboxylic acid

C7H9F2N3O2 — CID 62060765

IUPAC1-(2,2-difluoroethyl)-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CC(F)F
InChIInChI=1S/C7H9F2N3O2/c1-2-4-6(7(13)14)10-11-12(4)3-5(8)9/h5H,2-3H2,1H3,(H,13,14)
InChIKeyNMMBRCOJVPFSFX-UHFFFAOYSA-N
MW205.16 g/mol
LogP0.80
Rot. Bonds4

About 1-(2,2-difluoroethyl)-5-ethyltriazole-4-carboxylic acid

1-(2,2-difluoroethyl)-5-ethyltriazole-4-carboxylic acid (PubChem CID 62060765) has the molecular formula C7H9F2N3O2 and a molecular weight of 205.16 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-5-ethyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-5-ethyltriazole-4-carboxylic acid
PubChem CID62060765
Molecular FormulaC7H9F2N3O2
Molecular Weight205.16 g/mol
Exact Mass205.07
IUPAC Name1-(2,2-difluoroethyl)-5-ethyltriazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CC(F)F
InChIInChI=1S/C7H9F2N3O2/c1-2-4-6(7(13)14)10-11-12(4)3-5(8)9/h5H,2-3H2,1H3,(H,13,14)
InChIKeyNMMBRCOJVPFSFX-UHFFFAOYSA-N
XLogP0.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-5-ethyltriazole-4-carboxylic acid?
The IUPAC name of 1-(2,2-difluoroethyl)-5-ethyltriazole-4-carboxylic acid (CID 62060765) is 1-(2,2-difluoroethyl)-5-ethyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoroethyl)-5-ethyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoroethyl)-5-ethyltriazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-5-ethyltriazole-4-carboxylic acid?
The InChIKey is NMMBRCOJVPFSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O2/c1-2-4-6(7(13)14)10-11-12(4)3-5(8)9/h5H,2-3H2,1H3,(H,13,14).
What are the key properties of 1-(2,2-difluoroethyl)-5-ethyltriazole-4-carboxylic acid?
1-(2,2-difluoroethyl)-5-ethyltriazole-4-carboxylic acid has a molecular weight of 205.16 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-5-ethyltriazole-4-carboxylic acid is sourced from PubChem (CID 62060765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).