2-(4-bromophenyl)-7-chloro-5-phenyl-3H-1,3,4-benzotriazepine

C20H13BrClN3 — CID 135468513

IUPAC2-(4-bromophenyl)-7-chloro-5-phenyl-3H-1,3,4-benzotriazepine
SMILESClc1ccc2c(c1)C(c1ccccc1)=NNC(c1ccc(Br)cc1)=N2
InChIInChI=1S/C20H13BrClN3/c21-15-8-6-14(7-9-15)20-23-18-11-10-16(22)12-17(18)19(24-25-20)13-4-2-1-3-5-13/h1-12H,(H,23,25)
InChIKeyUFORYSBQJBAPHO-UHFFFAOYSA-N
MW410.70 g/mol
LogP5.54
Rot. Bonds2

About 2-(4-bromophenyl)-7-chloro-5-phenyl-3H-1,3,4-benzotriazepine

2-(4-bromophenyl)-7-chloro-5-phenyl-3H-1,3,4-benzotriazepine (PubChem CID 135468513) has the molecular formula C20H13BrClN3 and a molecular weight of 410.70 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7-chloro-5-phenyl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-bromophenyl)-7-chloro-5-phenyl-3H-1,3,4-benzotriazepine
PubChem CID135468513
Molecular FormulaC20H13BrClN3
Molecular Weight410.70 g/mol
Exact Mass409.00
IUPAC Name2-(4-bromophenyl)-7-chloro-5-phenyl-3H-1,3,4-benzotriazepine
SMILESClc1ccc2c(c1)C(c1ccccc1)=NNC(c1ccc(Br)cc1)=N2
InChIInChI=1S/C20H13BrClN3/c21-15-8-6-14(7-9-15)20-23-18-11-10-16(22)12-17(18)19(24-25-20)13-4-2-1-3-5-13/h1-12H,(H,23,25)
InChIKeyUFORYSBQJBAPHO-UHFFFAOYSA-N
XLogP5.54
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.70
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-7-chloro-5-phenyl-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-bromophenyl)-7-chloro-5-phenyl-3H-1,3,4-benzotriazepine (CID 135468513) is 2-(4-bromophenyl)-7-chloro-5-phenyl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-bromophenyl)-7-chloro-5-phenyl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-bromophenyl)-7-chloro-5-phenyl-3H-1,3,4-benzotriazepine is Clc1ccc2c(c1)C(c1ccccc1)=NNC(c1ccc(Br)cc1)=N2.
What is the InChIKey of 2-(4-bromophenyl)-7-chloro-5-phenyl-3H-1,3,4-benzotriazepine?
The InChIKey is UFORYSBQJBAPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClN3/c21-15-8-6-14(7-9-15)20-23-18-11-10-16(22)12-17(18)19(24-25-20)13-4-2-1-3-5-13/h1-12H,(H,23,25).
What are the key properties of 2-(4-bromophenyl)-7-chloro-5-phenyl-3H-1,3,4-benzotriazepine?
2-(4-bromophenyl)-7-chloro-5-phenyl-3H-1,3,4-benzotriazepine has a molecular weight of 410.70 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-7-chloro-5-phenyl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135468513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).