2,2-difluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

C6H8F2N4O2 — CID 61317024

IUPAC2,2-difluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCC(F)F)n1
InChIInChI=1S/C6H8F2N4O2/c7-4(8)2-14-5(13)1-12-3-10-6(9)11-12/h3-4H,1-2H2,(H2,9,11)
InChIKeyXICLGFXISJCBDP-UHFFFAOYSA-N
MW206.15 g/mol
LogP-0.33
Rot. Bonds4

About 2,2-difluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate

2,2-difluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 61317024) has the molecular formula C6H8F2N4O2 and a molecular weight of 206.15 g/mol. Its IUPAC name is 2,2-difluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name2,2-difluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID61317024
Molecular FormulaC6H8F2N4O2
Molecular Weight206.15 g/mol
Exact Mass206.06
IUPAC Name2,2-difluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCC(F)F)n1
InChIInChI=1S/C6H8F2N4O2/c7-4(8)2-14-5(13)1-12-3-10-6(9)11-12/h3-4H,1-2H2,(H2,9,11)
InChIKeyXICLGFXISJCBDP-UHFFFAOYSA-N
XLogP-0.33
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.15
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of 2,2-difluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 61317024) is 2,2-difluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for 2,2-difluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for 2,2-difluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is Nc1ncn(CC(=O)OCC(F)F)n1.
What is the InChIKey of 2,2-difluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is XICLGFXISJCBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2N4O2/c7-4(8)2-14-5(13)1-12-3-10-6(9)11-12/h3-4H,1-2H2,(H2,9,11).
What are the key properties of 2,2-difluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
2,2-difluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 206.15 g/mol, XLogP of -0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 61317024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).