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

C18H12F3N5OS — CID 134792120

IUPAC8-thiophen-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cc(-c2ccsc2)c2nncn2n1
InChIInChI=1S/C18H12F3N5OS/c19-18(20,21)13-3-1-11(2-4-13)8-22-17(27)15-7-14(12-5-6-28-9-12)16-24-23-10-26(16)25-15/h1-7,9-10H,8H2,(H,22,27)
InChIKeyBOYDZIPDFIWGQG-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.80
Rot. Bonds4

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

8-thiophen-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide (PubChem CID 134792120) has the molecular formula C18H12F3N5OS and a molecular weight of 403.39 g/mol. Its IUPAC name is 8-thiophen-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide.

Molecular Properties

Compound Name8-thiophen-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
PubChem CID134792120
Molecular FormulaC18H12F3N5OS
Molecular Weight403.39 g/mol
Exact Mass403.07
IUPAC Name8-thiophen-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cc(-c2ccsc2)c2nncn2n1
InChIInChI=1S/C18H12F3N5OS/c19-18(20,21)13-3-1-11(2-4-13)8-22-17(27)15-7-14(12-5-6-28-9-12)16-24-23-10-26(16)25-15/h1-7,9-10H,8H2,(H,22,27)
InChIKeyBOYDZIPDFIWGQG-UHFFFAOYSA-N
XLogP3.80
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-thiophen-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The IUPAC name of 8-thiophen-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide (CID 134792120) is 8-thiophen-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide.
What is the SMILES notation for 8-thiophen-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The canonical SMILES for 8-thiophen-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)c1cc(-c2ccsc2)c2nncn2n1.
What is the InChIKey of 8-thiophen-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The InChIKey is BOYDZIPDFIWGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5OS/c19-18(20,21)13-3-1-11(2-4-13)8-22-17(27)15-7-14(12-5-6-28-9-12)16-24-23-10-26(16)25-15/h1-7,9-10H,8H2,(H,22,27).
What are the key properties of 8-thiophen-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
8-thiophen-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide has a molecular weight of 403.39 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-thiophen-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide is sourced from PubChem (CID 134792120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).