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

C14H13Cl3F3N5O — CID 126643423

IUPAC6-(2,3-dichlorophenyl)-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine;hydrochloride
SMILESCl.Nc1nc(N2CC(OCC(F)(F)F)C2)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C14H12Cl2F3N5O.ClH/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);1H
InChIKeyNGLDWPOZBHOKEW-UHFFFAOYSA-N
MW430.65 g/mol
LogP3.62
Rot. Bonds4

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

6-(2,3-dichlorophenyl)-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine;hydrochloride (PubChem CID 126643423) has the molecular formula C14H13Cl3F3N5O and a molecular weight of 430.65 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;hydrochloride.

Molecular Properties

Compound Name6-(2,3-dichlorophenyl)-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine;hydrochloride
PubChem CID126643423
Molecular FormulaC14H13Cl3F3N5O
Molecular Weight430.65 g/mol
Exact Mass429.01
IUPAC Name6-(2,3-dichlorophenyl)-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine;hydrochloride
SMILESCl.Nc1nc(N2CC(OCC(F)(F)F)C2)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C14H12Cl2F3N5O.ClH/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);1H
InChIKeyNGLDWPOZBHOKEW-UHFFFAOYSA-N
XLogP3.62
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.65
LogP ≤ 53.62
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;hydrochloride?
The IUPAC name of 6-(2,3-dichlorophenyl)-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine;hydrochloride (CID 126643423) is 6-(2,3-dichlorophenyl)-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine;hydrochloride.
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;hydrochloride?
The canonical SMILES for 6-(2,3-dichlorophenyl)-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine;hydrochloride is Cl.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;hydrochloride?
The InChIKey is NGLDWPOZBHOKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2F3N5O.ClH/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);1H.
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;hydrochloride?
6-(2,3-dichlorophenyl)-3-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1,2,4-triazin-5-amine;hydrochloride has a molecular weight of 430.65 g/mol, XLogP of 3.62, 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;hydrochloride is sourced from PubChem (CID 126643423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).