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

C22H22BrClN4O — CID 5230530

IUPAC1-(4-bromophenyl)-2-[(4-chlorophenyl)methyl-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)amino]ethanone
SMILESO=C(CN(Cc1ccc(Cl)cc1)c1nnc2n1CCCCC2)c1ccc(Br)cc1
InChIInChI=1S/C22H22BrClN4O/c23-18-9-7-17(8-10-18)20(29)15-27(14-16-5-11-19(24)12-6-16)22-26-25-21-4-2-1-3-13-28(21)22/h5-12H,1-4,13-15H2
InChIKeyYTKGXLUAPQNULG-UHFFFAOYSA-N
MW473.80 g/mol
LogP5.31
Rot. Bonds6

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

1-(4-bromophenyl)-2-[(4-chlorophenyl)methyl-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)amino]ethanone (PubChem CID 5230530) has the molecular formula C22H22BrClN4O and a molecular weight of 473.80 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(4-chlorophenyl)methyl-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)amino]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(4-chlorophenyl)methyl-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)amino]ethanone
PubChem CID5230530
Molecular FormulaC22H22BrClN4O
Molecular Weight473.80 g/mol
Exact Mass472.07
IUPAC Name1-(4-bromophenyl)-2-[(4-chlorophenyl)methyl-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)amino]ethanone
SMILESO=C(CN(Cc1ccc(Cl)cc1)c1nnc2n1CCCCC2)c1ccc(Br)cc1
InChIInChI=1S/C22H22BrClN4O/c23-18-9-7-17(8-10-18)20(29)15-27(14-16-5-11-19(24)12-6-16)22-26-25-21-4-2-1-3-13-28(21)22/h5-12H,1-4,13-15H2
InChIKeyYTKGXLUAPQNULG-UHFFFAOYSA-N
XLogP5.31
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.80
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-bromophenyl)-2-[(4-chlorophenyl)methyl-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)amino]ethanone with MolForge

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Related Compounds

3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
CID 4751337
2-[2-(4-bromophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62936315
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CID 55536096
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
CID 4752643
1-(4-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylmethanamine
CID 171690338
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CID 51304500
1-(4-chlorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-1-one
CID 42984359
2-(4-bromophenyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 4810917
3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)urea
CID 4752711
2-[2-[4-(4-chlorobenzoyl)phenyl]ethyl]-3-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 18918922
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111293913
(2R)-2-(4-chlorophenyl)-2-(dimethylamino)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 95858456

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(4-chlorophenyl)methyl-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)amino]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[(4-chlorophenyl)methyl-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)amino]ethanone (CID 5230530) is 1-(4-bromophenyl)-2-[(4-chlorophenyl)methyl-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)amino]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(4-chlorophenyl)methyl-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)amino]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[(4-chlorophenyl)methyl-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)amino]ethanone is O=C(CN(Cc1ccc(Cl)cc1)c1nnc2n1CCCCC2)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[(4-chlorophenyl)methyl-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)amino]ethanone?
The InChIKey is YTKGXLUAPQNULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN4O/c23-18-9-7-17(8-10-18)20(29)15-27(14-16-5-11-19(24)12-6-16)22-26-25-21-4-2-1-3-13-28(21)22/h5-12H,1-4,13-15H2.
What are the key properties of 1-(4-bromophenyl)-2-[(4-chlorophenyl)methyl-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)amino]ethanone?
1-(4-bromophenyl)-2-[(4-chlorophenyl)methyl-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)amino]ethanone has a molecular weight of 473.80 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[(4-chlorophenyl)methyl-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)amino]ethanone is sourced from PubChem (CID 5230530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).