methyl 4-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]benzoate

C18H18F3N5O2 — CID 133367949

IUPACmethyl 4-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)c2nn3c(C(F)(F)F)nnc3c(C)c2C)cc1
InChIInChI=1S/C18H18F3N5O2/c1-10-11(2)15(24-26-14(10)22-23-17(26)18(19,20)21)25(3)9-12-5-7-13(8-6-12)16(27)28-4/h5-8H,9H2,1-4H3
InChIKeyLPECXQFZAIKINB-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.18
Rot. Bonds4

About methyl 4-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]benzoate

methyl 4-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]benzoate (PubChem CID 133367949) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is methyl 4-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]benzoate
PubChem CID133367949
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Namemethyl 4-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)c2nn3c(C(F)(F)F)nnc3c(C)c2C)cc1
InChIInChI=1S/C18H18F3N5O2/c1-10-11(2)15(24-26-14(10)22-23-17(26)18(19,20)21)25(3)9-12-5-7-13(8-6-12)16(27)28-4/h5-8H,9H2,1-4H3
InChIKeyLPECXQFZAIKINB-UHFFFAOYSA-N
XLogP3.18
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]benzoate (CID 133367949) is methyl 4-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]benzoate is COC(=O)c1ccc(CN(C)c2nn3c(C(F)(F)F)nnc3c(C)c2C)cc1.
What is the InChIKey of methyl 4-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]benzoate?
The InChIKey is LPECXQFZAIKINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c1-10-11(2)15(24-26-14(10)22-23-17(26)18(19,20)21)25(3)9-12-5-7-13(8-6-12)16(27)28-4/h5-8H,9H2,1-4H3.
What are the key properties of methyl 4-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]benzoate?
methyl 4-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]benzoate has a molecular weight of 393.37 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]benzoate is sourced from PubChem (CID 133367949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).