3-[6-[6-[5,6-bis(bromomethyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-2-pyridinyl]-5,6-bis(bromomethyl)-1,2,4-triazine

C20H14Br4N8 — CID 132500636

IUPAC3-[6-[6-[5,6-bis(bromomethyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-2-pyridinyl]-5,6-bis(bromomethyl)-1,2,4-triazine
SMILESBrCc1nnc(-c2cccc(-c3cccc(-c4nnc(CBr)c(CBr)n4)n3)n2)nc1CBr
InChIInChI=1S/C20H14Br4N8/c21-7-15-17(9-23)29-31-19(27-15)13-5-1-3-11(25-13)12-4-2-6-14(26-12)20-28-16(8-22)18(10-24)30-32-20/h1-6H,7-10H2
InChIKeyWQBOWAIMDCIDNF-UHFFFAOYSA-N
MW686.00 g/mol
LogP5.43
Rot. Bonds7

About 3-[6-[6-[5,6-bis(bromomethyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-2-pyridinyl]-5,6-bis(bromomethyl)-1,2,4-triazine

3-[6-[6-[5,6-bis(bromomethyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-2-pyridinyl]-5,6-bis(bromomethyl)-1,2,4-triazine (PubChem CID 132500636) has the molecular formula C20H14Br4N8 and a molecular weight of 686.00 g/mol. Its IUPAC name is 3-[6-[6-[5,6-bis(bromomethyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-2-pyridinyl]-5,6-bis(bromomethyl)-1,2,4-triazine.

Molecular Properties

Compound Name3-[6-[6-[5,6-bis(bromomethyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-2-pyridinyl]-5,6-bis(bromomethyl)-1,2,4-triazine
PubChem CID132500636
Molecular FormulaC20H14Br4N8
Molecular Weight686.00 g/mol
Exact Mass681.81
IUPAC Name3-[6-[6-[5,6-bis(bromomethyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-2-pyridinyl]-5,6-bis(bromomethyl)-1,2,4-triazine
SMILESBrCc1nnc(-c2cccc(-c3cccc(-c4nnc(CBr)c(CBr)n4)n3)n2)nc1CBr
InChIInChI=1S/C20H14Br4N8/c21-7-15-17(9-23)29-31-19(27-15)13-5-1-3-11(25-13)12-4-2-6-14(26-12)20-28-16(8-22)18(10-24)30-32-20/h1-6H,7-10H2
InChIKeyWQBOWAIMDCIDNF-UHFFFAOYSA-N
XLogP5.43
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.00
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[6-[6-[5,6-bis(bromomethyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-2-pyridinyl]-5,6-bis(bromomethyl)-1,2,4-triazine 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 3-[6-[6-[5,6-bis(bromomethyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-2-pyridinyl]-5,6-bis(bromomethyl)-1,2,4-triazine?
The IUPAC name of 3-[6-[6-[5,6-bis(bromomethyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-2-pyridinyl]-5,6-bis(bromomethyl)-1,2,4-triazine (CID 132500636) is 3-[6-[6-[5,6-bis(bromomethyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-2-pyridinyl]-5,6-bis(bromomethyl)-1,2,4-triazine.
What is the SMILES notation for 3-[6-[6-[5,6-bis(bromomethyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-2-pyridinyl]-5,6-bis(bromomethyl)-1,2,4-triazine?
The canonical SMILES for 3-[6-[6-[5,6-bis(bromomethyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-2-pyridinyl]-5,6-bis(bromomethyl)-1,2,4-triazine is BrCc1nnc(-c2cccc(-c3cccc(-c4nnc(CBr)c(CBr)n4)n3)n2)nc1CBr.
What is the InChIKey of 3-[6-[6-[5,6-bis(bromomethyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-2-pyridinyl]-5,6-bis(bromomethyl)-1,2,4-triazine?
The InChIKey is WQBOWAIMDCIDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br4N8/c21-7-15-17(9-23)29-31-19(27-15)13-5-1-3-11(25-13)12-4-2-6-14(26-12)20-28-16(8-22)18(10-24)30-32-20/h1-6H,7-10H2.
What are the key properties of 3-[6-[6-[5,6-bis(bromomethyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-2-pyridinyl]-5,6-bis(bromomethyl)-1,2,4-triazine?
3-[6-[6-[5,6-bis(bromomethyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-2-pyridinyl]-5,6-bis(bromomethyl)-1,2,4-triazine has a molecular weight of 686.00 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[6-[5,6-bis(bromomethyl)-1,2,4-triazin-3-yl]-2-pyridinyl]-2-pyridinyl]-5,6-bis(bromomethyl)-1,2,4-triazine is sourced from PubChem (CID 132500636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).