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

C25H21N5OS — CID 16872951

IUPAC4-phenyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide
SMILESO=C(CCCc1ccccc1)Nc1ccc(-c2ccc3nnc(-c4cccs4)n3n2)cc1
InChIInChI=1S/C25H21N5OS/c31-24(10-4-8-18-6-2-1-3-7-18)26-20-13-11-19(12-14-20)21-15-16-23-27-28-25(30(23)29-21)22-9-5-17-32-22/h1-3,5-7,9,11-17H,4,8,10H2,(H,26,31)
InChIKeySIEDATKCGYRCFJ-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.48
Rot. Bonds7

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

4-phenyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide (PubChem CID 16872951) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is 4-phenyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide.

Molecular Properties

Compound Name4-phenyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide
PubChem CID16872951
Molecular FormulaC25H21N5OS
Molecular Weight439.54 g/mol
Exact Mass439.15
IUPAC Name4-phenyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide
SMILESO=C(CCCc1ccccc1)Nc1ccc(-c2ccc3nnc(-c4cccs4)n3n2)cc1
InChIInChI=1S/C25H21N5OS/c31-24(10-4-8-18-6-2-1-3-7-18)26-20-13-11-19(12-14-20)21-15-16-23-27-28-25(30(23)29-21)22-9-5-17-32-22/h1-3,5-7,9,11-17H,4,8,10H2,(H,26,31)
InChIKeySIEDATKCGYRCFJ-UHFFFAOYSA-N
XLogP5.48
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide?
The IUPAC name of 4-phenyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide (CID 16872951) is 4-phenyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide.
What is the SMILES notation for 4-phenyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide?
The canonical SMILES for 4-phenyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide is O=C(CCCc1ccccc1)Nc1ccc(-c2ccc3nnc(-c4cccs4)n3n2)cc1.
What is the InChIKey of 4-phenyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide?
The InChIKey is SIEDATKCGYRCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5OS/c31-24(10-4-8-18-6-2-1-3-7-18)26-20-13-11-19(12-14-20)21-15-16-23-27-28-25(30(23)29-21)22-9-5-17-32-22/h1-3,5-7,9,11-17H,4,8,10H2,(H,26,31).
What are the key properties of 4-phenyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide?
4-phenyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide has a molecular weight of 439.54 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide is sourced from PubChem (CID 16872951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).