4-(1-bromopropyl)-1-[3-(2-methoxyethoxy)propyl]triazole

C11H20BrN3O2 — CID 103412254

IUPAC4-(1-bromopropyl)-1-[3-(2-methoxyethoxy)propyl]triazole
SMILESCCC(Br)c1cn(CCCOCCOC)nn1
InChIInChI=1S/C11H20BrN3O2/c1-3-10(12)11-9-15(14-13-11)5-4-6-17-8-7-16-2/h9-10H,3-8H2,1-2H3
InChIKeyGKSYWOTXWOKWIN-UHFFFAOYSA-N
MW306.20 g/mol
LogP2.18
Rot. Bonds9

About 4-(1-bromopropyl)-1-[3-(2-methoxyethoxy)propyl]triazole

4-(1-bromopropyl)-1-[3-(2-methoxyethoxy)propyl]triazole (PubChem CID 103412254) has the molecular formula C11H20BrN3O2 and a molecular weight of 306.20 g/mol. Its IUPAC name is 4-(1-bromopropyl)-1-[3-(2-methoxyethoxy)propyl]triazole.

Molecular Properties

Compound Name4-(1-bromopropyl)-1-[3-(2-methoxyethoxy)propyl]triazole
PubChem CID103412254
Molecular FormulaC11H20BrN3O2
Molecular Weight306.20 g/mol
Exact Mass305.07
IUPAC Name4-(1-bromopropyl)-1-[3-(2-methoxyethoxy)propyl]triazole
SMILESCCC(Br)c1cn(CCCOCCOC)nn1
InChIInChI=1S/C11H20BrN3O2/c1-3-10(12)11-9-15(14-13-11)5-4-6-17-8-7-16-2/h9-10H,3-8H2,1-2H3
InChIKeyGKSYWOTXWOKWIN-UHFFFAOYSA-N
XLogP2.18
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1-bromopropyl)-1-nonyltriazole
CID 113482865
4-(1-bromoethyl)-1-(3-ethoxypropyl)triazole
CID 81449816
4-(diethoxymethyl)-1-[2-(3-methoxypropoxy)ethyl]triazole
CID 103185068
1-[1-(3-ethoxypropyl)triazol-4-yl]ethanamine
CID 114420179
3-[1-[3-(2-methoxyethoxy)propyl]triazol-4-yl]propan-1-ol
CID 103412240
4-(3-chloropropyl)-1-[3-(2-methoxyethoxy)propyl]triazole
CID 103412253
4-(1-chloropropyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole
CID 113482933
4-(1-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole
CID 81449621
ethane;1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methyltriazole
CID 156729649
1-[1-(2-methoxyethyl)triazol-4-yl]ethanamine
CID 114420137
1-[2-[2-(3-methoxypropoxy)ethoxy]ethyl]triazole-4-carboxylic acid
CID 103176665
5-[4-(1-aminopropyl)triazol-1-yl]pentan-1-ol
CID 106227649

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromopropyl)-1-[3-(2-methoxyethoxy)propyl]triazole?
The IUPAC name of 4-(1-bromopropyl)-1-[3-(2-methoxyethoxy)propyl]triazole (CID 103412254) is 4-(1-bromopropyl)-1-[3-(2-methoxyethoxy)propyl]triazole.
What is the SMILES notation for 4-(1-bromopropyl)-1-[3-(2-methoxyethoxy)propyl]triazole?
The canonical SMILES for 4-(1-bromopropyl)-1-[3-(2-methoxyethoxy)propyl]triazole is CCC(Br)c1cn(CCCOCCOC)nn1.
What is the InChIKey of 4-(1-bromopropyl)-1-[3-(2-methoxyethoxy)propyl]triazole?
The InChIKey is GKSYWOTXWOKWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3O2/c1-3-10(12)11-9-15(14-13-11)5-4-6-17-8-7-16-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-(1-bromopropyl)-1-[3-(2-methoxyethoxy)propyl]triazole?
4-(1-bromopropyl)-1-[3-(2-methoxyethoxy)propyl]triazole has a molecular weight of 306.20 g/mol, XLogP of 2.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromopropyl)-1-[3-(2-methoxyethoxy)propyl]triazole is sourced from PubChem (CID 103412254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).