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

C19H12BrClN4 — CID 135425850

IUPAC7-bromo-2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESClc1ccc(C2=Nc3ccc(Br)cc3C(c3cccnc3)=NN2)cc1
InChIInChI=1S/C19H12BrClN4/c20-14-5-8-17-16(10-14)18(13-2-1-9-22-11-13)24-25-19(23-17)12-3-6-15(21)7-4-12/h1-11H,(H,23,25)
InChIKeyLWAQQVWWDBWHPC-UHFFFAOYSA-N
MW411.69 g/mol
LogP4.93
Rot. Bonds2

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

7-bromo-2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine (PubChem CID 135425850) has the molecular formula C19H12BrClN4 and a molecular weight of 411.69 g/mol. Its IUPAC name is 7-bromo-2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-bromo-2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
PubChem CID135425850
Molecular FormulaC19H12BrClN4
Molecular Weight411.69 g/mol
Exact Mass409.99
IUPAC Name7-bromo-2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
SMILESClc1ccc(C2=Nc3ccc(Br)cc3C(c3cccnc3)=NN2)cc1
InChIInChI=1S/C19H12BrClN4/c20-14-5-8-17-16(10-14)18(13-2-1-9-22-11-13)24-25-19(23-17)12-3-6-15(21)7-4-12/h1-11H,(H,23,25)
InChIKeyLWAQQVWWDBWHPC-UHFFFAOYSA-N
XLogP4.93
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.69
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-bromo-2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine (CID 135425850) is 7-bromo-2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-bromo-2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-bromo-2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine is Clc1ccc(C2=Nc3ccc(Br)cc3C(c3cccnc3)=NN2)cc1.
What is the InChIKey of 7-bromo-2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
The InChIKey is LWAQQVWWDBWHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClN4/c20-14-5-8-17-16(10-14)18(13-2-1-9-22-11-13)24-25-19(23-17)12-3-6-15(21)7-4-12/h1-11H,(H,23,25).
What are the key properties of 7-bromo-2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine?
7-bromo-2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine has a molecular weight of 411.69 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(4-chlorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).