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

C23H25N5OS — CID 7532565

IUPAC2-propyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pentanamide
SMILESCCCC(CCC)C(=O)Nc1ccc(-c2ccc3nnc(-c4cccs4)n3n2)cc1
InChIInChI=1S/C23H25N5OS/c1-3-6-17(7-4-2)23(29)24-18-11-9-16(10-12-18)19-13-14-21-25-26-22(28(21)27-19)20-8-5-15-30-20/h5,8-15,17H,3-4,6-7H2,1-2H3,(H,24,29)
InChIKeyYYIOONVBPYVMMJ-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.67
Rot. Bonds8

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

2-propyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pentanamide (PubChem CID 7532565) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-propyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pentanamide.

Molecular Properties

Compound Name2-propyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pentanamide
PubChem CID7532565
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name2-propyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pentanamide
SMILESCCCC(CCC)C(=O)Nc1ccc(-c2ccc3nnc(-c4cccs4)n3n2)cc1
InChIInChI=1S/C23H25N5OS/c1-3-6-17(7-4-2)23(29)24-18-11-9-16(10-12-18)19-13-14-21-25-26-22(28(21)27-19)20-8-5-15-30-20/h5,8-15,17H,3-4,6-7H2,1-2H3,(H,24,29)
InChIKeyYYIOONVBPYVMMJ-UHFFFAOYSA-N
XLogP5.67
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pentanamide?
The IUPAC name of 2-propyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pentanamide (CID 7532565) is 2-propyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pentanamide.
What is the SMILES notation for 2-propyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pentanamide?
The canonical SMILES for 2-propyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pentanamide is CCCC(CCC)C(=O)Nc1ccc(-c2ccc3nnc(-c4cccs4)n3n2)cc1.
What is the InChIKey of 2-propyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pentanamide?
The InChIKey is YYIOONVBPYVMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-3-6-17(7-4-2)23(29)24-18-11-9-16(10-12-18)19-13-14-21-25-26-22(28(21)27-19)20-8-5-15-30-20/h5,8-15,17H,3-4,6-7H2,1-2H3,(H,24,29).
What are the key properties of 2-propyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pentanamide?
2-propyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pentanamide has a molecular weight of 419.55 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pentanamide is sourced from PubChem (CID 7532565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).