4-[[4-(1-bromoethyl)triazol-1-yl]methyl]quinoline

C14H13BrN4 — CID 81448335

IUPAC4-[[4-(1-bromoethyl)triazol-1-yl]methyl]quinoline
SMILESCC(Br)c1cn(Cc2ccnc3ccccc23)nn1
InChIInChI=1S/C14H13BrN4/c1-10(15)14-9-19(18-17-14)8-11-6-7-16-13-5-3-2-4-12(11)13/h2-7,9-10H,8H2,1H3
InChIKeyUXXHQFWIOWPJPS-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.33
Rot. Bonds3

About 4-[[4-(1-bromoethyl)triazol-1-yl]methyl]quinoline

4-[[4-(1-bromoethyl)triazol-1-yl]methyl]quinoline (PubChem CID 81448335) has the molecular formula C14H13BrN4 and a molecular weight of 317.19 g/mol. Its IUPAC name is 4-[[4-(1-bromoethyl)triazol-1-yl]methyl]quinoline.

Molecular Properties

Compound Name4-[[4-(1-bromoethyl)triazol-1-yl]methyl]quinoline
PubChem CID81448335
Molecular FormulaC14H13BrN4
Molecular Weight317.19 g/mol
Exact Mass316.03
IUPAC Name4-[[4-(1-bromoethyl)triazol-1-yl]methyl]quinoline
SMILESCC(Br)c1cn(Cc2ccnc3ccccc23)nn1
InChIInChI=1S/C14H13BrN4/c1-10(15)14-9-19(18-17-14)8-11-6-7-16-13-5-3-2-4-12(11)13/h2-7,9-10H,8H2,1H3
InChIKeyUXXHQFWIOWPJPS-UHFFFAOYSA-N
XLogP3.33
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.33
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-(quinolin-4-ylmethyl)triazol-4-yl]propan-2-amine
CID 79240875
4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 81450069
4-(1-bromoethyl)-1-(2-methylpropyl)triazole
CID 81448658
4-(1-bromoethyl)-1-[(5-bromo-2-methoxyphenyl)methyl]triazole
CID 81449354
4-[(2-propan-2-ylimidazol-1-yl)methyl]quinoline
CID 79240800
4-(pyrrol-1-ylmethyl)quinoline
CID 79240222
2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine
CID 81449355
4-(1-bromoethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole
CID 81449598
1-[1-(quinolin-4-ylmethyl)pyrrol-3-yl]propan-2-amine
CID 79240540
1-[1-[(2,3-difluoro-4-pyridinyl)methyl]triazol-4-yl]-2-methylpropan-1-ol
CID 167779041
(1S)-1-(1-benzyltriazol-4-yl)ethanol
CID 75176225
2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole
CID 81449360

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-bromoethyl)triazol-1-yl]methyl]quinoline?
The IUPAC name of 4-[[4-(1-bromoethyl)triazol-1-yl]methyl]quinoline (CID 81448335) is 4-[[4-(1-bromoethyl)triazol-1-yl]methyl]quinoline.
What is the SMILES notation for 4-[[4-(1-bromoethyl)triazol-1-yl]methyl]quinoline?
The canonical SMILES for 4-[[4-(1-bromoethyl)triazol-1-yl]methyl]quinoline is CC(Br)c1cn(Cc2ccnc3ccccc23)nn1.
What is the InChIKey of 4-[[4-(1-bromoethyl)triazol-1-yl]methyl]quinoline?
The InChIKey is UXXHQFWIOWPJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4/c1-10(15)14-9-19(18-17-14)8-11-6-7-16-13-5-3-2-4-12(11)13/h2-7,9-10H,8H2,1H3.
What are the key properties of 4-[[4-(1-bromoethyl)triazol-1-yl]methyl]quinoline?
4-[[4-(1-bromoethyl)triazol-1-yl]methyl]quinoline has a molecular weight of 317.19 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-bromoethyl)triazol-1-yl]methyl]quinoline is sourced from PubChem (CID 81448335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).