2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3-methoxy-5-methylphenyl)ethanone

C20H25N5O3 — CID 58045938

IUPAC2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3-methoxy-5-methylphenyl)ethanone
SMILES[H]/N=c1\n(CC(=O)c2cc(C)cc(OC)c2)nc2ccc(OC(CC)CC)nn12
InChIInChI=1S/C20H25N5O3/c1-5-15(6-2)28-19-8-7-18-22-24(20(21)25(18)23-19)12-17(26)14-9-13(3)10-16(11-14)27-4/h7-11,15,21H,5-6,12H2,1-4H3/b21-20+
InChIKeyBYYDTUYUANUIFW-QZQOTICOSA-N
MW383.45 g/mol
LogP2.78
Rot. Bonds8

About 2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3-methoxy-5-methylphenyl)ethanone

2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3-methoxy-5-methylphenyl)ethanone (PubChem CID 58045938) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3-methoxy-5-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3-methoxy-5-methylphenyl)ethanone
PubChem CID58045938
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3-methoxy-5-methylphenyl)ethanone
SMILES[H]/N=c1\n(CC(=O)c2cc(C)cc(OC)c2)nc2ccc(OC(CC)CC)nn12
InChIInChI=1S/C20H25N5O3/c1-5-15(6-2)28-19-8-7-18-22-24(20(21)25(18)23-19)12-17(26)14-9-13(3)10-16(11-14)27-4/h7-11,15,21H,5-6,12H2,1-4H3/b21-20+
InChIKeyBYYDTUYUANUIFW-QZQOTICOSA-N
XLogP2.78
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3-methoxy-5-methylphenyl)ethanone?
The IUPAC name of 2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3-methoxy-5-methylphenyl)ethanone (CID 58045938) is 2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3-methoxy-5-methylphenyl)ethanone.
What is the SMILES notation for 2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3-methoxy-5-methylphenyl)ethanone?
The canonical SMILES for 2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3-methoxy-5-methylphenyl)ethanone is [H]/N=c1\n(CC(=O)c2cc(C)cc(OC)c2)nc2ccc(OC(CC)CC)nn12.
What is the InChIKey of 2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3-methoxy-5-methylphenyl)ethanone?
The InChIKey is BYYDTUYUANUIFW-QZQOTICOSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-5-15(6-2)28-19-8-7-18-22-24(20(21)25(18)23-19)12-17(26)14-9-13(3)10-16(11-14)27-4/h7-11,15,21H,5-6,12H2,1-4H3/b21-20+.
What are the key properties of 2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3-methoxy-5-methylphenyl)ethanone?
2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3-methoxy-5-methylphenyl)ethanone has a molecular weight of 383.45 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-(3-methoxy-5-methylphenyl)ethanone is sourced from PubChem (CID 58045938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).