N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide

C25H16N6OS — CID 16872898

IUPACN-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide
SMILESO=C(Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1)c1ccc2ccccc2n1
InChIInChI=1S/C25H16N6OS/c32-25(21-11-10-16-5-1-2-8-19(16)27-21)26-18-7-3-6-17(15-18)20-12-13-23-28-29-24(31(23)30-20)22-9-4-14-33-22/h1-15H,(H,26,32)
InChIKeyYCKFWILHVUBHQC-UHFFFAOYSA-N
MW448.51 g/mol
LogP5.32
Rot. Bonds4

About N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide

N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide (PubChem CID 16872898) has the molecular formula C25H16N6OS and a molecular weight of 448.51 g/mol. Its IUPAC name is N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide
PubChem CID16872898
Molecular FormulaC25H16N6OS
Molecular Weight448.51 g/mol
Exact Mass448.11
IUPAC NameN-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide
SMILESO=C(Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1)c1ccc2ccccc2n1
InChIInChI=1S/C25H16N6OS/c32-25(21-11-10-16-5-1-2-8-19(16)27-21)26-18-7-3-6-17(15-18)20-12-13-23-28-29-24(31(23)30-20)22-9-4-14-33-22/h1-15H,(H,26,32)
InChIKeyYCKFWILHVUBHQC-UHFFFAOYSA-N
XLogP5.32
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide?
The IUPAC name of N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide (CID 16872898) is N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide?
The canonical SMILES for N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide is O=C(Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1)c1ccc2ccccc2n1.
What is the InChIKey of N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide?
The InChIKey is YCKFWILHVUBHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N6OS/c32-25(21-11-10-16-5-1-2-8-19(16)27-21)26-18-7-3-6-17(15-18)20-12-13-23-28-29-24(31(23)30-20)22-9-4-14-33-22/h1-15H,(H,26,32).
What are the key properties of N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide?
N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide has a molecular weight of 448.51 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide is sourced from PubChem (CID 16872898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).