2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]acetic acid

C6H7F2N3O2 — CID 84662993

IUPAC2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]acetic acid
SMILESO=C(O)Cc1ncnn1CC(F)F
InChIInChI=1S/C6H7F2N3O2/c7-4(8)2-11-5(1-6(12)13)9-3-10-11/h3-4H,1-2H2,(H,12,13)
InChIKeyIDJHYXVTIOHCMN-UHFFFAOYSA-N
MW191.14 g/mol
LogP0.17
Rot. Bonds4

About 2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]acetic acid

2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]acetic acid (PubChem CID 84662993) has the molecular formula C6H7F2N3O2 and a molecular weight of 191.14 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]acetic acid
PubChem CID84662993
Molecular FormulaC6H7F2N3O2
Molecular Weight191.14 g/mol
Exact Mass191.05
IUPAC Name2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]acetic acid
SMILESO=C(O)Cc1ncnn1CC(F)F
InChIInChI=1S/C6H7F2N3O2/c7-4(8)2-11-5(1-6(12)13)9-3-10-11/h3-4H,1-2H2,(H,12,13)
InChIKeyIDJHYXVTIOHCMN-UHFFFAOYSA-N
XLogP0.17
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]acetic acid?
The IUPAC name of 2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]acetic acid (CID 84662993) is 2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]acetic acid is O=C(O)Cc1ncnn1CC(F)F.
What is the InChIKey of 2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]acetic acid?
The InChIKey is IDJHYXVTIOHCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2N3O2/c7-4(8)2-11-5(1-6(12)13)9-3-10-11/h3-4H,1-2H2,(H,12,13).
What are the key properties of 2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]acetic acid?
2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]acetic acid has a molecular weight of 191.14 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]acetic acid is sourced from PubChem (CID 84662993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).