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

C22H23BrClN4O+ — CID 3277319

IUPAC1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone
SMILESO=C(Cn1nc(CNc2ccc(Cl)cc2)[n+]2c1CCCCC2)c1ccc(Br)cc1
InChIInChI=1S/C22H23BrClN4O/c23-17-7-5-16(6-8-17)20(29)15-28-22-4-2-1-3-13-27(22)21(26-28)14-25-19-11-9-18(24)10-12-19/h5-12,25H,1-4,13-15H2/q+1
InChIKeyTXETVFLRKCMROY-UHFFFAOYSA-N
MW474.81 g/mol
LogP4.81
Rot. Bonds6

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

1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone (PubChem CID 3277319) has the molecular formula C22H23BrClN4O+ and a molecular weight of 474.81 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone
PubChem CID3277319
Molecular FormulaC22H23BrClN4O+
Molecular Weight474.81 g/mol
Exact Mass473.07
IUPAC Name1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone
SMILESO=C(Cn1nc(CNc2ccc(Cl)cc2)[n+]2c1CCCCC2)c1ccc(Br)cc1
InChIInChI=1S/C22H23BrClN4O/c23-17-7-5-16(6-8-17)20(29)15-28-22-4-2-1-3-13-27(22)21(26-28)14-25-19-11-9-18(24)10-12-19/h5-12,25H,1-4,13-15H2/q+1
InChIKeyTXETVFLRKCMROY-UHFFFAOYSA-N
XLogP4.81
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.81
LogP ≤ 54.81
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 1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone (CID 3277319) is 1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone is O=C(Cn1nc(CNc2ccc(Cl)cc2)[n+]2c1CCCCC2)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone?
The InChIKey is TXETVFLRKCMROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrClN4O/c23-17-7-5-16(6-8-17)20(29)15-28-22-4-2-1-3-13-27(22)21(26-28)14-25-19-11-9-18(24)10-12-19/h5-12,25H,1-4,13-15H2/q+1.
What are the key properties of 1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone?
1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone has a molecular weight of 474.81 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone is sourced from PubChem (CID 3277319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).