5-bromo-2-[[4-(chloromethyl)triazol-1-yl]methyl]pyridine

C9H8BrClN4 — CID 104810331

IUPAC5-bromo-2-[[4-(chloromethyl)triazol-1-yl]methyl]pyridine
SMILESClCc1cn(Cc2ccc(Br)cn2)nn1
InChIInChI=1S/C9H8BrClN4/c10-7-1-2-8(12-4-7)5-15-6-9(3-11)13-14-15/h1-2,4,6H,3,5H2
InChIKeyKZPCQMQHGDYWLO-UHFFFAOYSA-N
MW287.55 g/mol
LogP2.22
Rot. Bonds3

About 5-bromo-2-[[4-(chloromethyl)triazol-1-yl]methyl]pyridine

5-bromo-2-[[4-(chloromethyl)triazol-1-yl]methyl]pyridine (PubChem CID 104810331) has the molecular formula C9H8BrClN4 and a molecular weight of 287.55 g/mol. Its IUPAC name is 5-bromo-2-[[4-(chloromethyl)triazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Name5-bromo-2-[[4-(chloromethyl)triazol-1-yl]methyl]pyridine
PubChem CID104810331
Molecular FormulaC9H8BrClN4
Molecular Weight287.55 g/mol
Exact Mass285.96
IUPAC Name5-bromo-2-[[4-(chloromethyl)triazol-1-yl]methyl]pyridine
SMILESClCc1cn(Cc2ccc(Br)cn2)nn1
InChIInChI=1S/C9H8BrClN4/c10-7-1-2-8(12-4-7)5-15-6-9(3-11)13-14-15/h1-2,4,6H,3,5H2
InChIKeyKZPCQMQHGDYWLO-UHFFFAOYSA-N
XLogP2.22
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.55
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(4-chloropyrazol-1-yl)methyl]pyridine
CID 104809162
5-bromo-2-[(4-chloro-3-methylpyrazol-1-yl)methyl]pyridine
CID 104809313
5-bromo-2-[(4-methylpyrazol-1-yl)methyl]pyridine
CID 104809156
1-[(3-bromo-5-fluorophenyl)methyl]-4-(chloromethyl)triazole
CID 79708774
1-[(5-bromo-2-pyridinyl)methyl]pyrazole-4-sulfonyl chloride
CID 104808098
5-bromo-2-[[2-(chloromethyl)imidazol-1-yl]methyl]pyridine
CID 104801414
1-[(5-bromo-2-pyridinyl)methyl]pyrrole-2-carbothioamide
CID 114653975
1-[1-[(5-bromo-2-pyridinyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 104811703
2-(azetidin-1-ylmethyl)-5-bromopyridine
CID 105484340
4-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]triazole
CID 62400645
[1-[(5-bromo-2-pyridinyl)methyl]imidazol-4-yl]methanamine
CID 106718140
2-(2-bromophenyl)-5-[[4-(chloromethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole
CID 62399332

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-(chloromethyl)triazol-1-yl]methyl]pyridine?
The IUPAC name of 5-bromo-2-[[4-(chloromethyl)triazol-1-yl]methyl]pyridine (CID 104810331) is 5-bromo-2-[[4-(chloromethyl)triazol-1-yl]methyl]pyridine.
What is the SMILES notation for 5-bromo-2-[[4-(chloromethyl)triazol-1-yl]methyl]pyridine?
The canonical SMILES for 5-bromo-2-[[4-(chloromethyl)triazol-1-yl]methyl]pyridine is ClCc1cn(Cc2ccc(Br)cn2)nn1.
What is the InChIKey of 5-bromo-2-[[4-(chloromethyl)triazol-1-yl]methyl]pyridine?
The InChIKey is KZPCQMQHGDYWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClN4/c10-7-1-2-8(12-4-7)5-15-6-9(3-11)13-14-15/h1-2,4,6H,3,5H2.
What are the key properties of 5-bromo-2-[[4-(chloromethyl)triazol-1-yl]methyl]pyridine?
5-bromo-2-[[4-(chloromethyl)triazol-1-yl]methyl]pyridine has a molecular weight of 287.55 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[4-(chloromethyl)triazol-1-yl]methyl]pyridine is sourced from PubChem (CID 104810331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).