6-chloro-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine

C8H9ClF3N5O — CID 118166046

IUPAC6-chloro-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine
SMILESNc1nc(N2CC(OCC(F)(F)F)C2)nnc1Cl
InChIInChI=1S/C8H9ClF3N5O/c9-5-6(13)14-7(16-15-5)17-1-4(2-17)18-3-8(10,11)12/h4H,1-3H2,(H2,13,14,16)
InChIKeyZVXVSMGHXJQTQO-UHFFFAOYSA-N
MW283.64 g/mol
LogP0.87
Rot. Bonds3

About 6-chloro-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine

6-chloro-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine (PubChem CID 118166046) has the molecular formula C8H9ClF3N5O and a molecular weight of 283.64 g/mol. Its IUPAC name is 6-chloro-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name6-chloro-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine
PubChem CID118166046
Molecular FormulaC8H9ClF3N5O
Molecular Weight283.64 g/mol
Exact Mass283.04
IUPAC Name6-chloro-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine
SMILESNc1nc(N2CC(OCC(F)(F)F)C2)nnc1Cl
InChIInChI=1S/C8H9ClF3N5O/c9-5-6(13)14-7(16-15-5)17-1-4(2-17)18-3-8(10,11)12/h4H,1-3H2,(H2,13,14,16)
InChIKeyZVXVSMGHXJQTQO-UHFFFAOYSA-N
XLogP0.87
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.64
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine?
The IUPAC name of 6-chloro-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine (CID 118166046) is 6-chloro-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine.
What is the SMILES notation for 6-chloro-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine?
The canonical SMILES for 6-chloro-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine is Nc1nc(N2CC(OCC(F)(F)F)C2)nnc1Cl.
What is the InChIKey of 6-chloro-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine?
The InChIKey is ZVXVSMGHXJQTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N5O/c9-5-6(13)14-7(16-15-5)17-1-4(2-17)18-3-8(10,11)12/h4H,1-3H2,(H2,13,14,16).
What are the key properties of 6-chloro-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine?
6-chloro-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine has a molecular weight of 283.64 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine is sourced from PubChem (CID 118166046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).