4-bromo-1-[(6-chloro-3-pyridinyl)methyl]benzotriazole

C12H8BrClN4 — CID 155524603

IUPAC4-bromo-1-[(6-chloro-3-pyridinyl)methyl]benzotriazole
SMILESClc1ccc(Cn2nnc3c(Br)cccc32)cn1
InChIInChI=1S/C12H8BrClN4/c13-9-2-1-3-10-12(9)16-17-18(10)7-8-4-5-11(14)15-6-8/h1-6H,7H2
InChIKeyYQBUHHZBVRXQRW-UHFFFAOYSA-N
MW323.58 g/mol
LogP3.29
Rot. Bonds2

About 4-bromo-1-[(6-chloro-3-pyridinyl)methyl]benzotriazole

4-bromo-1-[(6-chloro-3-pyridinyl)methyl]benzotriazole (PubChem CID 155524603) has the molecular formula C12H8BrClN4 and a molecular weight of 323.58 g/mol. Its IUPAC name is 4-bromo-1-[(6-chloro-3-pyridinyl)methyl]benzotriazole.

Molecular Properties

Compound Name4-bromo-1-[(6-chloro-3-pyridinyl)methyl]benzotriazole
PubChem CID155524603
Molecular FormulaC12H8BrClN4
Molecular Weight323.58 g/mol
Exact Mass321.96
IUPAC Name4-bromo-1-[(6-chloro-3-pyridinyl)methyl]benzotriazole
SMILESClc1ccc(Cn2nnc3c(Br)cccc32)cn1
InChIInChI=1S/C12H8BrClN4/c13-9-2-1-3-10-12(9)16-17-18(10)7-8-4-5-11(14)15-6-8/h1-6H,7H2
InChIKeyYQBUHHZBVRXQRW-UHFFFAOYSA-N
XLogP3.29
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.58
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-1-[(2-chloro-4-fluorophenyl)methyl]benzotriazole
CID 155519573
4-Bromo-1-[(4-chloro-3-fluorophenyl)methyl]benzotriazole
CID 155519900
1-[[6-(4-Chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole
CID 155540333
1-[[6-(4-Chlorophenyl)-3-pyridinyl]methyl]benzotriazole
CID 155546950
4-Bromo-1-[(4-chlorophenyl)methyl]benzotriazole
CID 155566740
Pyridine, 3-(1-(4-chlorophenyl)-1H-1,2,3-triazol-5-yl)-
CID 3066642
4-Bromo-1-[(5-bromo-2-pyridinyl)methyl]benzotriazole
CID 155527610
4-Bromo-1-[(4-chloro-2-fluorophenyl)methyl]benzotriazole
CID 155531064
4-Bromo-1-[(6-bromo-3-pyridinyl)methyl]benzotriazole
CID 155539343
4-Bromo-1-[[6-(4-chloro-2-fluorophenyl)-3-pyridinyl]methyl]benzotriazole
CID 155566352
(E)-3-(4-bromophenyl)-2-(triazolo[4,5-c]pyridin-1-yl)prop-2-enenitrile
CID 145951033
3-[3-(4-Bromophenyl)triazol-4-yl]pyridine
CID 13714299

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(6-chloro-3-pyridinyl)methyl]benzotriazole?
The IUPAC name of 4-bromo-1-[(6-chloro-3-pyridinyl)methyl]benzotriazole (CID 155524603) is 4-bromo-1-[(6-chloro-3-pyridinyl)methyl]benzotriazole.
What is the SMILES notation for 4-bromo-1-[(6-chloro-3-pyridinyl)methyl]benzotriazole?
The canonical SMILES for 4-bromo-1-[(6-chloro-3-pyridinyl)methyl]benzotriazole is Clc1ccc(Cn2nnc3c(Br)cccc32)cn1.
What is the InChIKey of 4-bromo-1-[(6-chloro-3-pyridinyl)methyl]benzotriazole?
The InChIKey is YQBUHHZBVRXQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN4/c13-9-2-1-3-10-12(9)16-17-18(10)7-8-4-5-11(14)15-6-8/h1-6H,7H2.
What are the key properties of 4-bromo-1-[(6-chloro-3-pyridinyl)methyl]benzotriazole?
4-bromo-1-[(6-chloro-3-pyridinyl)methyl]benzotriazole has a molecular weight of 323.58 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(6-chloro-3-pyridinyl)methyl]benzotriazole is sourced from PubChem (CID 155524603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).