7-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine

C24H21BrClN3O — CID 135425560

IUPAC7-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine
SMILESCCCCOc1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C24H21BrClN3O/c1-2-3-14-30-20-11-6-16(7-12-20)23-21-15-18(25)8-13-22(21)27-24(29-28-23)17-4-9-19(26)10-5-17/h4-13,15H,2-3,14H2,1H3,(H,27,29)
InChIKeyGVMGMBKXNZVGTC-UHFFFAOYSA-N
MW482.81 g/mol
LogP6.72
Rot. Bonds6

About 7-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine

7-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135425560) has the molecular formula C24H21BrClN3O and a molecular weight of 482.81 g/mol. Its IUPAC name is 7-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine
PubChem CID135425560
Molecular FormulaC24H21BrClN3O
Molecular Weight482.81 g/mol
Exact Mass481.06
IUPAC Name7-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine
SMILESCCCCOc1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C24H21BrClN3O/c1-2-3-14-30-20-11-6-16(7-12-20)23-21-15-18(25)8-13-22(21)27-24(29-28-23)17-4-9-19(26)10-5-17/h4-13,15H,2-3,14H2,1H3,(H,27,29)
InChIKeyGVMGMBKXNZVGTC-UHFFFAOYSA-N
XLogP6.72
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.81
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-butoxyphenyl)-7-chloro-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine
CID 135425551
5-(4-butoxyphenyl)-7-chloro-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135531913
2-(4-bromophenyl)-5-(4-butoxyphenyl)-7-ethoxy-3H-1,3,4-benzotriazepine
CID 135425541
4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]-N,N-dimethylaniline
CID 135425658
5-(4-butoxyphenyl)-7-ethyl-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135425707
7-chloro-5-(4-ethoxyphenyl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135463756
2-(4-bromophenyl)-7-chloro-5-[4-(4-methoxyphenyl)phenyl]-3H-1,3,4-benzotriazepine
CID 135531853
7-fluoro-2-(4-fluorophenyl)-5-(4-propoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135527519
7-chloro-2-(4-chlorophenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135425596
2-(4-bromophenyl)-7-ethoxy-5-(4-methylphenyl)-3H-1,3,4-benzotriazepine
CID 135425943
7-bromo-5-(4-methoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135425600
7-bromo-2-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135425605

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine (CID 135425560) is 7-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine is CCCCOc1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3ccc(Br)cc32)cc1.
What is the InChIKey of 7-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is GVMGMBKXNZVGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrClN3O/c1-2-3-14-30-20-11-6-16(7-12-20)23-21-15-18(25)8-13-22(21)27-24(29-28-23)17-4-9-19(26)10-5-17/h4-13,15H,2-3,14H2,1H3,(H,27,29).
What are the key properties of 7-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine?
7-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 482.81 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).