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

C22H24BrClN4O — CID 12005573

IUPAC2-[3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide
SMILESO=C(Cn1nc(CNc2ccc(Cl)cc2)[n+]2c1CCCCC2)c1ccccc1.[Br-]
InChIInChI=1S/C22H24ClN4O.BrH/c23-18-10-12-19(13-11-18)24-15-21-25-27(22-9-5-2-6-14-26(21)22)16-20(28)17-7-3-1-4-8-17;/h1,3-4,7-8,10-13,24H,2,5-6,9,14-16H2;1H/q+1;/p-1
InChIKeyIFMSRFZVQGKSGE-UHFFFAOYSA-M
MW475.82 g/mol
LogP1.05
Rot. Bonds6

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

2-[3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide (PubChem CID 12005573) has the molecular formula C22H24BrClN4O and a molecular weight of 475.82 g/mol. Its IUPAC name is 2-[3-[(4-chloroanilino)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-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide
PubChem CID12005573
Molecular FormulaC22H24BrClN4O
Molecular Weight475.82 g/mol
Exact Mass474.08
IUPAC Name2-[3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide
SMILESO=C(Cn1nc(CNc2ccc(Cl)cc2)[n+]2c1CCCCC2)c1ccccc1.[Br-]
InChIInChI=1S/C22H24ClN4O.BrH/c23-18-10-12-19(13-11-18)24-15-21-25-27(22-9-5-2-6-14-26(21)22)16-20(28)17-7-3-1-4-8-17;/h1,3-4,7-8,10-13,24H,2,5-6,9,14-16H2;1H/q+1;/p-1
InChIKeyIFMSRFZVQGKSGE-UHFFFAOYSA-M
XLogP1.05
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.82
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chloroanilino)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-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide (CID 12005573) is 2-[3-[(4-chloroanilino)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-[(4-chloroanilino)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-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide is O=C(Cn1nc(CNc2ccc(Cl)cc2)[n+]2c1CCCCC2)c1ccccc1.[Br-].
What is the InChIKey of 2-[3-[(4-chloroanilino)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 IFMSRFZVQGKSGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24ClN4O.BrH/c23-18-10-12-19(13-11-18)24-15-21-25-27(22-9-5-2-6-14-26(21)22)16-20(28)17-7-3-1-4-8-17;/h1,3-4,7-8,10-13,24H,2,5-6,9,14-16H2;1H/q+1;/p-1.
What are the key properties of 2-[3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-phenylethanone bromide?
2-[3-[(4-chloroanilino)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 475.82 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chloroanilino)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 12005573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).