4-bromo-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C15H15BrN4 — CID 121359591

IUPAC4-bromo-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1ccc(-c2nc3c(cc2Br)N2CCC(C2)N3)cn1
InChIInChI=1S/C15H15BrN4/c1-9-2-3-10(7-17-9)14-12(16)6-13-15(19-14)18-11-4-5-20(13)8-11/h2-3,6-7,11H,4-5,8H2,1H3,(H,18,19)
InChIKeyGNYDJFDCTSKLDC-UHFFFAOYSA-N
MW331.22 g/mol
LogP3.22
Rot. Bonds1

About 4-bromo-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

4-bromo-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 121359591) has the molecular formula C15H15BrN4 and a molecular weight of 331.22 g/mol. Its IUPAC name is 4-bromo-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name4-bromo-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID121359591
Molecular FormulaC15H15BrN4
Molecular Weight331.22 g/mol
Exact Mass330.05
IUPAC Name4-bromo-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCc1ccc(-c2nc3c(cc2Br)N2CCC(C2)N3)cn1
InChIInChI=1S/C15H15BrN4/c1-9-2-3-10(7-17-9)14-12(16)6-13-15(19-14)18-11-4-5-20(13)8-11/h2-3,6-7,11H,4-5,8H2,1H3,(H,18,19)
InChIKeyGNYDJFDCTSKLDC-UHFFFAOYSA-N
XLogP3.22
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-bromo-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of 4-bromo-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 121359591) is 4-bromo-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for 4-bromo-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for 4-bromo-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is Cc1ccc(-c2nc3c(cc2Br)N2CCC(C2)N3)cn1.
What is the InChIKey of 4-bromo-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is GNYDJFDCTSKLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4/c1-9-2-3-10(7-17-9)14-12(16)6-13-15(19-14)18-11-4-5-20(13)8-11/h2-3,6-7,11H,4-5,8H2,1H3,(H,18,19).
What are the key properties of 4-bromo-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
4-bromo-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 331.22 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 121359591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).