1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-(trifluoromethyl)azetidin-3-ol

C13H10Cl2F3N5O — CID 118190449

IUPAC1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-(trifluoromethyl)azetidin-3-ol
SMILESNc1nc(N2CC(O)(C(F)(F)F)C2)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C13H10Cl2F3N5O/c14-7-3-1-2-6(8(7)15)9-10(19)20-11(22-21-9)23-4-12(24,5-23)13(16,17)18/h1-3,24H,4-5H2,(H2,19,20,22)
InChIKeyXMFXJBKJEWOWBG-UHFFFAOYSA-N
MW380.16 g/mol
LogP2.54
Rot. Bonds2

About 1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-(trifluoromethyl)azetidin-3-ol

1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-(trifluoromethyl)azetidin-3-ol (PubChem CID 118190449) has the molecular formula C13H10Cl2F3N5O and a molecular weight of 380.16 g/mol. Its IUPAC name is 1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-(trifluoromethyl)azetidin-3-ol.

Molecular Properties

Compound Name1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-(trifluoromethyl)azetidin-3-ol
PubChem CID118190449
Molecular FormulaC13H10Cl2F3N5O
Molecular Weight380.16 g/mol
Exact Mass379.02
IUPAC Name1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-(trifluoromethyl)azetidin-3-ol
SMILESNc1nc(N2CC(O)(C(F)(F)F)C2)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C13H10Cl2F3N5O/c14-7-3-1-2-6(8(7)15)9-10(19)20-11(22-21-9)23-4-12(24,5-23)13(16,17)18/h1-3,24H,4-5H2,(H2,19,20,22)
InChIKeyXMFXJBKJEWOWBG-UHFFFAOYSA-N
XLogP2.54
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.16
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-(trifluoromethyl)azetidin-3-ol 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 1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-(trifluoromethyl)azetidin-3-ol?
The IUPAC name of 1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-(trifluoromethyl)azetidin-3-ol (CID 118190449) is 1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-(trifluoromethyl)azetidin-3-ol.
What is the SMILES notation for 1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-(trifluoromethyl)azetidin-3-ol?
The canonical SMILES for 1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-(trifluoromethyl)azetidin-3-ol is Nc1nc(N2CC(O)(C(F)(F)F)C2)nnc1-c1cccc(Cl)c1Cl.
What is the InChIKey of 1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-(trifluoromethyl)azetidin-3-ol?
The InChIKey is XMFXJBKJEWOWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2F3N5O/c14-7-3-1-2-6(8(7)15)9-10(19)20-11(22-21-9)23-4-12(24,5-23)13(16,17)18/h1-3,24H,4-5H2,(H2,19,20,22).
What are the key properties of 1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-(trifluoromethyl)azetidin-3-ol?
1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-(trifluoromethyl)azetidin-3-ol has a molecular weight of 380.16 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]-3-(trifluoromethyl)azetidin-3-ol is sourced from PubChem (CID 118190449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).