2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide

C26H32BrN3O2 — CID 171336512

IUPAC2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide
SMILESCc1ccc(C(C)C)c(OCc2nn(CC(=O)c3ccccc3)c3[n+]2CCCCC3)c1.[Br-]
InChIInChI=1S/C26H32N3O2.BrH/c1-19(2)22-14-13-20(3)16-24(22)31-18-25-27-29(26-12-8-5-9-15-28(25)26)17-23(30)21-10-6-4-7-11-21;/h4,6-7,10-11,13-14,16,19H,5,8-9,12,15,17-18H2,1-3H3;1H/q+1;/p-1
InChIKeyYSHJCDUOYJGBQB-UHFFFAOYSA-M
MW498.47 g/mol
LogP1.79
Rot. Bonds7

About 2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide

2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide (PubChem CID 171336512) has the molecular formula C26H32BrN3O2 and a molecular weight of 498.47 g/mol. Its IUPAC name is 2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide
PubChem CID171336512
Molecular FormulaC26H32BrN3O2
Molecular Weight498.47 g/mol
Exact Mass497.17
IUPAC Name2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide
SMILESCc1ccc(C(C)C)c(OCc2nn(CC(=O)c3ccccc3)c3[n+]2CCCCC3)c1.[Br-]
InChIInChI=1S/C26H32N3O2.BrH/c1-19(2)22-14-13-20(3)16-24(22)31-18-25-27-29(26-12-8-5-9-15-28(25)26)17-23(30)21-10-6-4-7-11-21;/h4,6-7,10-11,13-14,16,19H,5,8-9,12,15,17-18H2,1-3H3;1H/q+1;/p-1
InChIKeyYSHJCDUOYJGBQB-UHFFFAOYSA-M
XLogP1.79
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone
CID 3867939
1-[4-(difluoromethoxy)phenyl]-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]ethanone
CID 4751604
1-(2,4-dichlorophenyl)-2-[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]ethanone
CID 5056619
2-(5-methyl-2-propan-2-ylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 43412107
5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carbonyl chloride
CID 19619566
[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methanol
CID 115969368
2-[3-methyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-4-yl]benzoic acid
CID 16762826
(5-methyl-2-propan-2-ylphenyl) 3-methoxy-4,5-bis(phenylmethoxy)benzoate
CID 11081570
N-benzyl-N-cyclohexyl-2-[2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazol-1-yl]acetamide
CID 16997674
N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 2390859
N-cyclohexyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 94840112
N'-[(2R)-2-[[4-amino-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoyl]benzohydrazide
CID 40882261

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide?
The IUPAC name of 2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide (CID 171336512) is 2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide is Cc1ccc(C(C)C)c(OCc2nn(CC(=O)c3ccccc3)c3[n+]2CCCCC3)c1.[Br-].
What is the InChIKey of 2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide?
The InChIKey is YSHJCDUOYJGBQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H32N3O2.BrH/c1-19(2)22-14-13-20(3)16-24(22)31-18-25-27-29(26-12-8-5-9-15-28(25)26)17-23(30)21-10-6-4-7-11-21;/h4,6-7,10-11,13-14,16,19H,5,8-9,12,15,17-18H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide?
2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide has a molecular weight of 498.47 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide is sourced from PubChem (CID 171336512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).