4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]aniline

C20H14BrClN4 — CID 135399365

IUPAC4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]aniline
SMILESNc1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C20H14BrClN4/c21-14-5-10-18-17(11-14)19(12-3-8-16(23)9-4-12)25-26-20(24-18)13-1-6-15(22)7-2-13/h1-11H,23H2,(H,24,26)
InChIKeyFEPSQAQTFNVQPY-UHFFFAOYSA-N
MW425.72 g/mol
LogP5.12
Rot. Bonds2

About 4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]aniline

4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]aniline (PubChem CID 135399365) has the molecular formula C20H14BrClN4 and a molecular weight of 425.72 g/mol. Its IUPAC name is 4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]aniline.

Molecular Properties

Compound Name4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]aniline
PubChem CID135399365
Molecular FormulaC20H14BrClN4
Molecular Weight425.72 g/mol
Exact Mass424.01
IUPAC Name4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]aniline
SMILESNc1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3ccc(Br)cc32)cc1
InChIInChI=1S/C20H14BrClN4/c21-14-5-10-18-17(11-14)19(12-3-8-16(23)9-4-12)25-26-20(24-18)13-1-6-15(22)7-2-13/h1-11H,23H2,(H,24,26)
InChIKeyFEPSQAQTFNVQPY-UHFFFAOYSA-N
XLogP5.12
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.72
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]aniline?
The IUPAC name of 4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]aniline (CID 135399365) is 4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]aniline.
What is the SMILES notation for 4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]aniline?
The canonical SMILES for 4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]aniline is Nc1ccc(C2=NNC(c3ccc(Cl)cc3)=Nc3ccc(Br)cc32)cc1.
What is the InChIKey of 4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]aniline?
The InChIKey is FEPSQAQTFNVQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClN4/c21-14-5-10-18-17(11-14)19(12-3-8-16(23)9-4-12)25-26-20(24-18)13-1-6-15(22)7-2-13/h1-11H,23H2,(H,24,26).
What are the key properties of 4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]aniline?
4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]aniline has a molecular weight of 425.72 g/mol, XLogP of 5.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-2-(4-chlorophenyl)-3H-1,3,4-benzotriazepin-5-yl]aniline is sourced from PubChem (CID 135399365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).