6-(4-bromophenyl)-2-(2-chlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene

C21H17BrClN3 — CID 2409081

IUPAC6-(4-bromophenyl)-2-(2-chlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene
SMILESClc1ccccc1-c1nn2cc(-c3ccc(Br)cc3)c3c2n1CCCC3
InChIInChI=1S/C21H17BrClN3/c22-15-10-8-14(9-11-15)18-13-26-21-16(18)5-3-4-12-25(21)20(24-26)17-6-1-2-7-19(17)23/h1-2,6-11,13H,3-5,12H2
InChIKeyAIOIBBGQBHXENE-UHFFFAOYSA-N
MW426.75 g/mol
LogP6.22
Rot. Bonds2

About 6-(4-bromophenyl)-2-(2-chlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene

6-(4-bromophenyl)-2-(2-chlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene (PubChem CID 2409081) has the molecular formula C21H17BrClN3 and a molecular weight of 426.75 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-(2-chlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene.

Molecular Properties

Compound Name6-(4-bromophenyl)-2-(2-chlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene
PubChem CID2409081
Molecular FormulaC21H17BrClN3
Molecular Weight426.75 g/mol
Exact Mass425.03
IUPAC Name6-(4-bromophenyl)-2-(2-chlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene
SMILESClc1ccccc1-c1nn2cc(-c3ccc(Br)cc3)c3c2n1CCCC3
InChIInChI=1S/C21H17BrClN3/c22-15-10-8-14(9-11-15)18-13-26-21-16(18)5-3-4-12-25(21)20(24-26)17-6-1-2-7-19(17)23/h1-2,6-11,13H,3-5,12H2
InChIKeyAIOIBBGQBHXENE-UHFFFAOYSA-N
XLogP6.22
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.75
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-2-(2-chlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene?
The IUPAC name of 6-(4-bromophenyl)-2-(2-chlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene (CID 2409081) is 6-(4-bromophenyl)-2-(2-chlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene.
What is the SMILES notation for 6-(4-bromophenyl)-2-(2-chlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene?
The canonical SMILES for 6-(4-bromophenyl)-2-(2-chlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene is Clc1ccccc1-c1nn2cc(-c3ccc(Br)cc3)c3c2n1CCCC3.
What is the InChIKey of 6-(4-bromophenyl)-2-(2-chlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene?
The InChIKey is AIOIBBGQBHXENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClN3/c22-15-10-8-14(9-11-15)18-13-26-21-16(18)5-3-4-12-25(21)20(24-26)17-6-1-2-7-19(17)23/h1-2,6-11,13H,3-5,12H2.
What are the key properties of 6-(4-bromophenyl)-2-(2-chlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene?
6-(4-bromophenyl)-2-(2-chlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene has a molecular weight of 426.75 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2-(2-chlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene is sourced from PubChem (CID 2409081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).