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

C17H12FN5OS — CID 134791848

IUPACN-[(4-fluorophenyl)methyl]-8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cc(-c2ccsc2)c2nncn2n1
InChIInChI=1S/C17H12FN5OS/c18-13-3-1-11(2-4-13)8-19-17(24)15-7-14(12-5-6-25-9-12)16-21-20-10-23(16)22-15/h1-7,9-10H,8H2,(H,19,24)
InChIKeyUEGBEJCPUNPCHZ-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.92
Rot. Bonds4

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

N-[(4-fluorophenyl)methyl]-8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide (PubChem CID 134791848) has the molecular formula C17H12FN5OS and a molecular weight of 353.38 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
PubChem CID134791848
Molecular FormulaC17H12FN5OS
Molecular Weight353.38 g/mol
Exact Mass353.07
IUPAC NameN-[(4-fluorophenyl)methyl]-8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1cc(-c2ccsc2)c2nncn2n1
InChIInChI=1S/C17H12FN5OS/c18-13-3-1-11(2-4-13)8-19-17(24)15-7-14(12-5-6-25-9-12)16-21-20-10-23(16)22-15/h1-7,9-10H,8H2,(H,19,24)
InChIKeyUEGBEJCPUNPCHZ-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 N-[(4-fluorophenyl)methyl]-8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide (CID 134791848) is N-[(4-fluorophenyl)methyl]-8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide is O=C(NCc1ccc(F)cc1)c1cc(-c2ccsc2)c2nncn2n1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
The InChIKey is UEGBEJCPUNPCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5OS/c18-13-3-1-11(2-4-13)8-19-17(24)15-7-14(12-5-6-25-9-12)16-21-20-10-23(16)22-15/h1-7,9-10H,8H2,(H,19,24).
What are the key properties of N-[(4-fluorophenyl)methyl]-8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide?
N-[(4-fluorophenyl)methyl]-8-thiophen-3-yl-[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 N-[(4-fluorophenyl)methyl]-8-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide is sourced from PubChem (CID 134791848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).