N-(1,3-benzodioxol-5-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide

C21H14F3N5O3 — CID 134793285

IUPACN-(1,3-benzodioxol-5-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(-c2cccc(C(F)(F)F)c2)c2nncn2n1
InChIInChI=1S/C21H14F3N5O3/c22-21(23,24)14-3-1-2-13(7-14)15-8-16(28-29-10-26-27-19(15)29)20(30)25-9-12-4-5-17-18(6-12)32-11-31-17/h1-8,10H,9,11H2,(H,25,30)
InChIKeyOXMOVZVWJBGIIF-UHFFFAOYSA-N
MW441.37 g/mol
LogP3.47
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide (PubChem CID 134793285) has the molecular formula C21H14F3N5O3 and a molecular weight of 441.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
PubChem CID134793285
Molecular FormulaC21H14F3N5O3
Molecular Weight441.37 g/mol
Exact Mass441.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(-c2cccc(C(F)(F)F)c2)c2nncn2n1
InChIInChI=1S/C21H14F3N5O3/c22-21(23,24)14-3-1-2-13(7-14)15-8-16(28-29-10-26-27-19(15)29)20(30)25-9-12-4-5-17-18(6-12)32-11-31-17/h1-8,10H,9,11H2,(H,25,30)
InChIKeyOXMOVZVWJBGIIF-UHFFFAOYSA-N
XLogP3.47
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide (CID 134793285) is N-(1,3-benzodioxol-5-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2cccc(C(F)(F)F)c2)c2nncn2n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The InChIKey is OXMOVZVWJBGIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O3/c22-21(23,24)14-3-1-2-13(7-14)15-8-16(28-29-10-26-27-19(15)29)20(30)25-9-12-4-5-17-18(6-12)32-11-31-17/h1-8,10H,9,11H2,(H,25,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide has a molecular weight of 441.37 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide is sourced from PubChem (CID 134793285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).