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

C14H12Cl2F3N5O — CID 118165982

IUPAC6-(2,3-dichlorophenyl)-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine
SMILESNc1nc(N2CC(OCC(F)(F)F)C2)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C14H12Cl2F3N5O/c15-9-3-1-2-8(10(9)16)11-12(20)21-13(23-22-11)24-4-7(5-24)25-6-14(17,18)19/h1-3,7H,4-6H2,(H2,20,21,23)
InChIKeyBPHMNVYXJNXXHH-UHFFFAOYSA-N
MW394.18 g/mol
LogP3.20
Rot. Bonds4

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

6-(2,3-dichlorophenyl)-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine (PubChem CID 118165982) has the molecular formula C14H12Cl2F3N5O and a molecular weight of 394.18 g/mol. Its IUPAC name is 6-(2,3-dichlorophenyl)-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name6-(2,3-dichlorophenyl)-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine
PubChem CID118165982
Molecular FormulaC14H12Cl2F3N5O
Molecular Weight394.18 g/mol
Exact Mass393.04
IUPAC Name6-(2,3-dichlorophenyl)-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine
SMILESNc1nc(N2CC(OCC(F)(F)F)C2)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C14H12Cl2F3N5O/c15-9-3-1-2-8(10(9)16)11-12(20)21-13(23-22-11)24-4-7(5-24)25-6-14(17,18)19/h1-3,7H,4-6H2,(H2,20,21,23)
InChIKeyBPHMNVYXJNXXHH-UHFFFAOYSA-N
XLogP3.20
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dichlorophenyl)-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine?
The IUPAC name of 6-(2,3-dichlorophenyl)-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine (CID 118165982) is 6-(2,3-dichlorophenyl)-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine.
What is the SMILES notation for 6-(2,3-dichlorophenyl)-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine?
The canonical SMILES for 6-(2,3-dichlorophenyl)-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine is Nc1nc(N2CC(OCC(F)(F)F)C2)nnc1-c1cccc(Cl)c1Cl.
What is the InChIKey of 6-(2,3-dichlorophenyl)-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine?
The InChIKey is BPHMNVYXJNXXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2F3N5O/c15-9-3-1-2-8(10(9)16)11-12(20)21-13(23-22-11)24-4-7(5-24)25-6-14(17,18)19/h1-3,7H,4-6H2,(H2,20,21,23).
What are the key properties of 6-(2,3-dichlorophenyl)-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine?
6-(2,3-dichlorophenyl)-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine has a molecular weight of 394.18 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dichlorophenyl)-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine is sourced from PubChem (CID 118165982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).