N-[(3-methoxyphenyl)methyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide

C21H16F3N5O2 — CID 134793576

IUPACN-[(3-methoxyphenyl)methyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)c3nncn3n2)c1
InChIInChI=1S/C21H16F3N5O2/c1-31-16-7-2-4-13(8-16)11-25-20(30)18-10-17(19-27-26-12-29(19)28-18)14-5-3-6-15(9-14)21(22,23)24/h2-10,12H,11H2,1H3,(H,25,30)
InChIKeyUWASNRVLOHNKLG-UHFFFAOYSA-N
MW427.39 g/mol
LogP3.75
Rot. Bonds5

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

N-[(3-methoxyphenyl)methyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide (PubChem CID 134793576) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
PubChem CID134793576
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC NameN-[(3-methoxyphenyl)methyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
SMILESCOc1cccc(CNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)c3nncn3n2)c1
InChIInChI=1S/C21H16F3N5O2/c1-31-16-7-2-4-13(8-16)11-25-20(30)18-10-17(19-27-26-12-29(19)28-18)14-5-3-6-15(9-14)21(22,23)24/h2-10,12H,11H2,1H3,(H,25,30)
InChIKeyUWASNRVLOHNKLG-UHFFFAOYSA-N
XLogP3.75
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide (CID 134793576) is N-[(3-methoxyphenyl)methyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide is COc1cccc(CNC(=O)c2cc(-c3cccc(C(F)(F)F)c3)c3nncn3n2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The InChIKey is UWASNRVLOHNKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c1-31-16-7-2-4-13(8-16)11-25-20(30)18-10-17(19-27-26-12-29(19)28-18)14-5-3-6-15(9-14)21(22,23)24/h2-10,12H,11H2,1H3,(H,25,30).
What are the key properties of N-[(3-methoxyphenyl)methyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
N-[(3-methoxyphenyl)methyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide has a molecular weight of 427.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide is sourced from PubChem (CID 134793576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).