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

C17H23N5O2 — CID 56762766

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
SMILESCOc1ccc2nnc(CCC(=O)NCCC3=CCCCC3)n2n1
InChIInChI=1S/C17H23N5O2/c1-24-17-10-8-15-20-19-14(22(15)21-17)7-9-16(23)18-12-11-13-5-3-2-4-6-13/h5,8,10H,2-4,6-7,9,11-12H2,1H3,(H,18,23)
InChIKeyVKNXXJDSKPCNRV-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.07
Rot. Bonds7

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

N-[2-(cyclohexen-1-yl)ethyl]-3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide (PubChem CID 56762766) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
PubChem CID56762766
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
SMILESCOc1ccc2nnc(CCC(=O)NCCC3=CCCCC3)n2n1
InChIInChI=1S/C17H23N5O2/c1-24-17-10-8-15-20-19-14(22(15)21-17)7-9-16(23)18-12-11-13-5-3-2-4-6-13/h5,8,10H,2-4,6-7,9,11-12H2,1H3,(H,18,23)
InChIKeyVKNXXJDSKPCNRV-UHFFFAOYSA-N
XLogP2.07
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide (CID 56762766) is N-[2-(cyclohexen-1-yl)ethyl]-3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide is COc1ccc2nnc(CCC(=O)NCCC3=CCCCC3)n2n1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide?
The InChIKey is VKNXXJDSKPCNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-24-17-10-8-15-20-19-14(22(15)21-17)7-9-16(23)18-12-11-13-5-3-2-4-6-13/h5,8,10H,2-4,6-7,9,11-12H2,1H3,(H,18,23).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide has a molecular weight of 329.40 g/mol, XLogP of 2.07, 7 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]-3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide is sourced from PubChem (CID 56762766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).