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

C7H9F3N4O2 — CID 64566560

IUPAC3,3,3-trifluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCCC(F)(F)F)n1
InChIInChI=1S/C7H9F3N4O2/c8-7(9,10)1-2-16-5(15)3-14-4-12-6(11)13-14/h4H,1-3H2,(H2,11,13)
InChIKeyCYNDSJROGIXUQX-UHFFFAOYSA-N
MW238.17 g/mol
LogP0.36
Rot. Bonds4

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

3,3,3-trifluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (PubChem CID 64566560) has the molecular formula C7H9F3N4O2 and a molecular weight of 238.17 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
PubChem CID64566560
Molecular FormulaC7H9F3N4O2
Molecular Weight238.17 g/mol
Exact Mass238.07
IUPAC Name3,3,3-trifluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
SMILESNc1ncn(CC(=O)OCCC(F)(F)F)n1
InChIInChI=1S/C7H9F3N4O2/c8-7(9,10)1-2-16-5(15)3-14-4-12-6(11)13-14/h4H,1-3H2,(H2,11,13)
InChIKeyCYNDSJROGIXUQX-UHFFFAOYSA-N
XLogP0.36
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,3,3-trifluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The IUPAC name of 3,3,3-trifluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate (CID 64566560) is 3,3,3-trifluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate.
What is the SMILES notation for 3,3,3-trifluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The canonical SMILES for 3,3,3-trifluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is Nc1ncn(CC(=O)OCCC(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
The InChIKey is CYNDSJROGIXUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O2/c8-7(9,10)1-2-16-5(15)3-14-4-12-6(11)13-14/h4H,1-3H2,(H2,11,13).
What are the key properties of 3,3,3-trifluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate?
3,3,3-trifluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate has a molecular weight of 238.17 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl 2-(3-amino-1,2,4-triazol-1-yl)acetate is sourced from PubChem (CID 64566560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).