N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide

C17H11F3N6OS — CID 91632186

IUPACN-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(NCc1nnc2ccc(-c3cccs3)nn12)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C17H11F3N6OS/c18-17(19,20)13-5-3-10(8-21-13)16(27)22-9-15-24-23-14-6-4-11(25-26(14)15)12-2-1-7-28-12/h1-8H,9H2,(H,22,27)
InChIKeyXEFNICRDNKTAPS-UHFFFAOYSA-N
MW404.38 g/mol
LogP3.20
Rot. Bonds4

About N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide

N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 91632186) has the molecular formula C17H11F3N6OS and a molecular weight of 404.38 g/mol. Its IUPAC name is N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID91632186
Molecular FormulaC17H11F3N6OS
Molecular Weight404.38 g/mol
Exact Mass404.07
IUPAC NameN-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(NCc1nnc2ccc(-c3cccs3)nn12)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C17H11F3N6OS/c18-17(19,20)13-5-3-10(8-21-13)16(27)22-9-15-24-23-14-6-4-11(25-26(14)15)12-2-1-7-28-12/h1-8H,9H2,(H,22,27)
InChIKeyXEFNICRDNKTAPS-UHFFFAOYSA-N
XLogP3.20
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 91632186) is N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide is O=C(NCc1nnc2ccc(-c3cccs3)nn12)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is XEFNICRDNKTAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N6OS/c18-17(19,20)13-5-3-10(8-21-13)16(27)22-9-15-24-23-14-6-4-11(25-26(14)15)12-2-1-7-28-12/h1-8H,9H2,(H,22,27).
What are the key properties of N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 404.38 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 91632186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).