8-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide

C17H12FN5OS — CID 134795902

IUPAC8-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
SMILESO=C(NCc1cccs1)c1cc(-c2ccc(F)cc2)c2nncn2n1
InChIInChI=1S/C17H12FN5OS/c18-12-5-3-11(4-6-12)14-8-15(22-23-10-20-21-16(14)23)17(24)19-9-13-2-1-7-25-13/h1-8,10H,9H2,(H,19,24)
InChIKeyUXNCYPSTETYMFW-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.92
Rot. Bonds4

About 8-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide

8-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide (PubChem CID 134795902) has the molecular formula C17H12FN5OS and a molecular weight of 353.38 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide.

Molecular Properties

Compound Name8-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
PubChem CID134795902
Molecular FormulaC17H12FN5OS
Molecular Weight353.38 g/mol
Exact Mass353.07
IUPAC Name8-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
SMILESO=C(NCc1cccs1)c1cc(-c2ccc(F)cc2)c2nncn2n1
InChIInChI=1S/C17H12FN5OS/c18-12-5-3-11(4-6-12)14-8-15(22-23-10-20-21-16(14)23)17(24)19-9-13-2-1-7-25-13/h1-8,10H,9H2,(H,19,24)
InChIKeyUXNCYPSTETYMFW-UHFFFAOYSA-N
XLogP2.92
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The IUPAC name of 8-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide (CID 134795902) is 8-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide.
What is the SMILES notation for 8-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The canonical SMILES for 8-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide is O=C(NCc1cccs1)c1cc(-c2ccc(F)cc2)c2nncn2n1.
What is the InChIKey of 8-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The InChIKey is UXNCYPSTETYMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5OS/c18-12-5-3-11(4-6-12)14-8-15(22-23-10-20-21-16(14)23)17(24)19-9-13-2-1-7-25-13/h1-8,10H,9H2,(H,19,24).
What are the key properties of 8-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
8-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide has a molecular weight of 353.38 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide is sourced from PubChem (CID 134795902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).