N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide

C18H25N5O2 — CID 56763172

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide
SMILESCOc1ccc2nnc(CCCC(=O)NCCC3=CCCCC3)n2n1
InChIInChI=1S/C18H25N5O2/c1-25-18-11-10-16-21-20-15(23(16)22-18)8-5-9-17(24)19-13-12-14-6-3-2-4-7-14/h6,10-11H,2-5,7-9,12-13H2,1H3,(H,19,24)
InChIKeyVSTMMLSVUUNYLF-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.46
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide

N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide (PubChem CID 56763172) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide
PubChem CID56763172
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide
SMILESCOc1ccc2nnc(CCCC(=O)NCCC3=CCCCC3)n2n1
InChIInChI=1S/C18H25N5O2/c1-25-18-11-10-16-21-20-15(23(16)22-18)8-5-9-17(24)19-13-12-14-6-3-2-4-7-14/h6,10-11H,2-5,7-9,12-13H2,1H3,(H,19,24)
InChIKeyVSTMMLSVUUNYLF-UHFFFAOYSA-N
XLogP2.46
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide 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-[2-(cyclohexen-1-yl)ethyl]-4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide (CID 56763172) is N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide is COc1ccc2nnc(CCCC(=O)NCCC3=CCCCC3)n2n1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide?
The InChIKey is VSTMMLSVUUNYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-25-18-11-10-16-21-20-15(23(16)22-18)8-5-9-17(24)19-13-12-14-6-3-2-4-7-14/h6,10-11H,2-5,7-9,12-13H2,1H3,(H,19,24).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide?
N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide has a molecular weight of 343.43 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-4-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)butanamide is sourced from PubChem (CID 56763172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).