3-bromo-8-[4-(bromomethyl)triazol-1-yl]quinoline

C12H8Br2N4 — CID 116785501

IUPAC3-bromo-8-[4-(bromomethyl)triazol-1-yl]quinoline
SMILESBrCc1cn(-c2cccc3cc(Br)cnc23)nn1
InChIInChI=1S/C12H8Br2N4/c13-5-10-7-18(17-16-10)11-3-1-2-8-4-9(14)6-15-12(8)11/h1-4,6-7H,5H2
InChIKeyLSTGSPJGFQMQMV-UHFFFAOYSA-N
MW368.03 g/mol
LogP3.47
Rot. Bonds2

About 3-bromo-8-[4-(bromomethyl)triazol-1-yl]quinoline

3-bromo-8-[4-(bromomethyl)triazol-1-yl]quinoline (PubChem CID 116785501) has the molecular formula C12H8Br2N4 and a molecular weight of 368.03 g/mol. Its IUPAC name is 3-bromo-8-[4-(bromomethyl)triazol-1-yl]quinoline.

Molecular Properties

Compound Name3-bromo-8-[4-(bromomethyl)triazol-1-yl]quinoline
PubChem CID116785501
Molecular FormulaC12H8Br2N4
Molecular Weight368.03 g/mol
Exact Mass365.91
IUPAC Name3-bromo-8-[4-(bromomethyl)triazol-1-yl]quinoline
SMILESBrCc1cn(-c2cccc3cc(Br)cnc23)nn1
InChIInChI=1S/C12H8Br2N4/c13-5-10-7-18(17-16-10)11-3-1-2-8-4-9(14)6-15-12(8)11/h1-4,6-7H,5H2
InChIKeyLSTGSPJGFQMQMV-UHFFFAOYSA-N
XLogP3.47
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.03
LogP ≤ 53.47
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

2-[1-(3-bromoquinolin-8-yl)triazol-4-yl]ethanamine
CID 116785445
8-[4-(bromomethyl)triazol-1-yl]quinoline
CID 62401361
N-[[1-(3-bromoquinolin-8-yl)pyrazol-3-yl]methyl]cyclopropanamine
CID 116785735
4-(bromomethyl)-1-(2-methylphenyl)triazole
CID 62401939
3-(3-bromoquinolin-8-yl)triazole-4-carboxylic acid
CID 116785401
3-bromo-8-(3-chloro-5-ethyl-1,2,4-triazol-4-yl)quinoline
CID 116785576
3-(3-bromoquinolin-8-yl)imidazolidine-2,4-dione
CID 107841893
1-(2-bromo-4-iodophenyl)-4-(bromomethyl)triazole
CID 130499582
3-bromo-8-(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)quinoline
CID 116785577
3-bromo-8-(2-ethyl-5-methylpiperazin-1-yl)quinoline
CID 116785676
1-(3-bromoquinolin-8-yl)-N-cyclopropylpyrrolidin-3-amine
CID 116785617
N-[[1-(3-bromoquinolin-8-yl)pyrrolidin-3-yl]methyl]cyclopropanamine
CID 116784963

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-[4-(bromomethyl)triazol-1-yl]quinoline?
The IUPAC name of 3-bromo-8-[4-(bromomethyl)triazol-1-yl]quinoline (CID 116785501) is 3-bromo-8-[4-(bromomethyl)triazol-1-yl]quinoline.
What is the SMILES notation for 3-bromo-8-[4-(bromomethyl)triazol-1-yl]quinoline?
The canonical SMILES for 3-bromo-8-[4-(bromomethyl)triazol-1-yl]quinoline is BrCc1cn(-c2cccc3cc(Br)cnc23)nn1.
What is the InChIKey of 3-bromo-8-[4-(bromomethyl)triazol-1-yl]quinoline?
The InChIKey is LSTGSPJGFQMQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2N4/c13-5-10-7-18(17-16-10)11-3-1-2-8-4-9(14)6-15-12(8)11/h1-4,6-7H,5H2.
What are the key properties of 3-bromo-8-[4-(bromomethyl)triazol-1-yl]quinoline?
3-bromo-8-[4-(bromomethyl)triazol-1-yl]quinoline has a molecular weight of 368.03 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-[4-(bromomethyl)triazol-1-yl]quinoline is sourced from PubChem (CID 116785501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).