2-(3-bromophenyl)-N-[6-[4-[4-[hydroxy(methylamino)methyl]triazol-1-yl]butyl]pyridazin-3-yl]acetamide

C20H24BrN7O2 — CID 138574684

IUPAC2-(3-bromophenyl)-N-[6-[4-[4-[hydroxy(methylamino)methyl]triazol-1-yl]butyl]pyridazin-3-yl]acetamide
SMILESCNC(O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(Br)c3)nn2)nn1
InChIInChI=1S/C20H24BrN7O2/c1-22-20(30)17-13-28(27-25-17)10-3-2-7-16-8-9-18(26-24-16)23-19(29)12-14-5-4-6-15(21)11-14/h4-6,8-9,11,13,20,22,30H,2-3,7,10,12H2,1H3,(H,23,26,29)
InChIKeyYYQJXAQNSZDCIX-UHFFFAOYSA-N
MW474.36 g/mol
LogP2.24
Rot. Bonds10

About 2-(3-bromophenyl)-N-[6-[4-[4-[hydroxy(methylamino)methyl]triazol-1-yl]butyl]pyridazin-3-yl]acetamide

2-(3-bromophenyl)-N-[6-[4-[4-[hydroxy(methylamino)methyl]triazol-1-yl]butyl]pyridazin-3-yl]acetamide (PubChem CID 138574684) has the molecular formula C20H24BrN7O2 and a molecular weight of 474.36 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-[6-[4-[4-[hydroxy(methylamino)methyl]triazol-1-yl]butyl]pyridazin-3-yl]acetamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-[6-[4-[4-[hydroxy(methylamino)methyl]triazol-1-yl]butyl]pyridazin-3-yl]acetamide
PubChem CID138574684
Molecular FormulaC20H24BrN7O2
Molecular Weight474.36 g/mol
Exact Mass473.12
IUPAC Name2-(3-bromophenyl)-N-[6-[4-[4-[hydroxy(methylamino)methyl]triazol-1-yl]butyl]pyridazin-3-yl]acetamide
SMILESCNC(O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(Br)c3)nn2)nn1
InChIInChI=1S/C20H24BrN7O2/c1-22-20(30)17-13-28(27-25-17)10-3-2-7-16-8-9-18(26-24-16)23-19(29)12-14-5-4-6-15(21)11-14/h4-6,8-9,11,13,20,22,30H,2-3,7,10,12H2,1H3,(H,23,26,29)
InChIKeyYYQJXAQNSZDCIX-UHFFFAOYSA-N
XLogP2.24
TPSA117.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.36
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[4-[6-[[2-(3-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
CID 118640474
1-[4-[6-[[2-[3-(2-methoxyethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646632
N-(6-butylpyridazin-3-yl)-2-(3-hydroxyphenyl)acetamide
CID 163437917
2-(3-bromophenyl)-N-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]acetamide
CID 113040272
2-(3-bromophenyl)-N-[6-[2-(dimethylamino)ethylamino]pyridazin-3-yl]acetamide
CID 113039952
N-[6-[4-(4-methyltriazol-1-yl)butyl]pyridazin-3-yl]cyclopropanecarboxamide
CID 146527093
2-(3-bromophenyl)-N-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]acetamide
CID 113039248
N-[6-[4-[5-[[2-[3-(1-hydroxyethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
CID 74982793
1-[4-[6-[(2-cyclopentylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646595
1-[4-[6-[[(Z)-3-aminohex-3-enoyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 146526975
1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118640564
2-(3-bromoanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetonitrile
CID 66268205

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-[6-[4-[4-[hydroxy(methylamino)methyl]triazol-1-yl]butyl]pyridazin-3-yl]acetamide?
The IUPAC name of 2-(3-bromophenyl)-N-[6-[4-[4-[hydroxy(methylamino)methyl]triazol-1-yl]butyl]pyridazin-3-yl]acetamide (CID 138574684) is 2-(3-bromophenyl)-N-[6-[4-[4-[hydroxy(methylamino)methyl]triazol-1-yl]butyl]pyridazin-3-yl]acetamide.
What is the SMILES notation for 2-(3-bromophenyl)-N-[6-[4-[4-[hydroxy(methylamino)methyl]triazol-1-yl]butyl]pyridazin-3-yl]acetamide?
The canonical SMILES for 2-(3-bromophenyl)-N-[6-[4-[4-[hydroxy(methylamino)methyl]triazol-1-yl]butyl]pyridazin-3-yl]acetamide is CNC(O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(Br)c3)nn2)nn1.
What is the InChIKey of 2-(3-bromophenyl)-N-[6-[4-[4-[hydroxy(methylamino)methyl]triazol-1-yl]butyl]pyridazin-3-yl]acetamide?
The InChIKey is YYQJXAQNSZDCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN7O2/c1-22-20(30)17-13-28(27-25-17)10-3-2-7-16-8-9-18(26-24-16)23-19(29)12-14-5-4-6-15(21)11-14/h4-6,8-9,11,13,20,22,30H,2-3,7,10,12H2,1H3,(H,23,26,29).
What are the key properties of 2-(3-bromophenyl)-N-[6-[4-[4-[hydroxy(methylamino)methyl]triazol-1-yl]butyl]pyridazin-3-yl]acetamide?
2-(3-bromophenyl)-N-[6-[4-[4-[hydroxy(methylamino)methyl]triazol-1-yl]butyl]pyridazin-3-yl]acetamide has a molecular weight of 474.36 g/mol, XLogP of 2.24, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-[6-[4-[4-[hydroxy(methylamino)methyl]triazol-1-yl]butyl]pyridazin-3-yl]acetamide is sourced from PubChem (CID 138574684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).