(3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone

C24H24N6O2 — CID 134802467

IUPAC(3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCCN(c3ccc4nnc(-c5ccccc5)n4n3)CC2)c1
InChIInChI=1S/C24H24N6O2/c1-32-20-10-5-9-19(17-20)24(31)29-14-6-13-28(15-16-29)22-12-11-21-25-26-23(30(21)27-22)18-7-3-2-4-8-18/h2-5,7-12,17H,6,13-16H2,1H3
InChIKeyQGEJBISEZWYPTG-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.15
Rot. Bonds4

About (3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone

(3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 134802467) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is (3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
PubChem CID134802467
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name(3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCCN(c3ccc4nnc(-c5ccccc5)n4n3)CC2)c1
InChIInChI=1S/C24H24N6O2/c1-32-20-10-5-9-19(17-20)24(31)29-14-6-13-28(15-16-29)22-12-11-21-25-26-23(30(21)27-22)18-7-3-2-4-8-18/h2-5,7-12,17H,6,13-16H2,1H3
InChIKeyQGEJBISEZWYPTG-UHFFFAOYSA-N
XLogP3.15
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134801603
2-methoxy-1-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]ethanone
CID 134801591
(3-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 53180949
(3-methoxyphenyl)-[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 86797191
(3-fluorophenyl)-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone
CID 122175954
cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134802545
tert-butyl 4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate
CID 102033866
[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 47060299
(3-methoxyphenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292475
(3-fluorophenyl)-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
CID 20878041
[4-[6-(4-ethylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 121038204
(3-methoxyphenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108755288

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone (CID 134802467) is (3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone is COc1cccc(C(=O)N2CCCN(c3ccc4nnc(-c5ccccc5)n4n3)CC2)c1.
What is the InChIKey of (3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is QGEJBISEZWYPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-32-20-10-5-9-19(17-20)24(31)29-14-6-13-28(15-16-29)22-12-11-21-25-26-23(30(21)27-22)18-7-3-2-4-8-18/h2-5,7-12,17H,6,13-16H2,1H3.
What are the key properties of (3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone?
(3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 428.50 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 134802467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).