5-(1-bromo-2-methoxyethyl)-1-(2-phenylmethoxyethyl)triazole

C14H18BrN3O2 — CID 165452482

IUPAC5-(1-bromo-2-methoxyethyl)-1-(2-phenylmethoxyethyl)triazole
SMILESCOCC(Br)c1cnnn1CCOCc1ccccc1
InChIInChI=1S/C14H18BrN3O2/c1-19-11-13(15)14-9-16-17-18(14)7-8-20-10-12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3
InChIKeyCCMRNSARIKHCTN-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.58
Rot. Bonds8

About 5-(1-bromo-2-methoxyethyl)-1-(2-phenylmethoxyethyl)triazole

5-(1-bromo-2-methoxyethyl)-1-(2-phenylmethoxyethyl)triazole (PubChem CID 165452482) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 5-(1-bromo-2-methoxyethyl)-1-(2-phenylmethoxyethyl)triazole.

Molecular Properties

Compound Name5-(1-bromo-2-methoxyethyl)-1-(2-phenylmethoxyethyl)triazole
PubChem CID165452482
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name5-(1-bromo-2-methoxyethyl)-1-(2-phenylmethoxyethyl)triazole
SMILESCOCC(Br)c1cnnn1CCOCc1ccccc1
InChIInChI=1S/C14H18BrN3O2/c1-19-11-13(15)14-9-16-17-18(14)7-8-20-10-12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3
InChIKeyCCMRNSARIKHCTN-UHFFFAOYSA-N
XLogP2.58
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.58
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

(1S)-1-(3-benzyltriazol-4-yl)-2-methoxyethanamine
CID 165452487
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635
2-methoxy-1-(3-propyltriazol-4-yl)ethanol
CID 114686354
4-bromo-1-(2-phenylmethoxyethyl)pyrazolo[3,4-c]pyridine
CID 171334734
4-methyl-1-(2-phenylmethoxyethyl)pyrazole-5-carbonyl chloride
CID 139407916
2,2-dibromoethoxymethylbenzene
CID 14668834
4-ethyl-5-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazole
CID 174971763
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
2-[2-[2-[2-[2-[2-(2,2-dimethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylbenzene
CID 171766048
2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid
CID 137425411
methoxymethylbenzene;silane
CID 174277199
(E)-1-(3-benzyltriazol-4-yl)-N-phenylmethoxymethanimine
CID 166227001

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromo-2-methoxyethyl)-1-(2-phenylmethoxyethyl)triazole?
The IUPAC name of 5-(1-bromo-2-methoxyethyl)-1-(2-phenylmethoxyethyl)triazole (CID 165452482) is 5-(1-bromo-2-methoxyethyl)-1-(2-phenylmethoxyethyl)triazole.
What is the SMILES notation for 5-(1-bromo-2-methoxyethyl)-1-(2-phenylmethoxyethyl)triazole?
The canonical SMILES for 5-(1-bromo-2-methoxyethyl)-1-(2-phenylmethoxyethyl)triazole is COCC(Br)c1cnnn1CCOCc1ccccc1.
What is the InChIKey of 5-(1-bromo-2-methoxyethyl)-1-(2-phenylmethoxyethyl)triazole?
The InChIKey is CCMRNSARIKHCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-19-11-13(15)14-9-16-17-18(14)7-8-20-10-12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3.
What are the key properties of 5-(1-bromo-2-methoxyethyl)-1-(2-phenylmethoxyethyl)triazole?
5-(1-bromo-2-methoxyethyl)-1-(2-phenylmethoxyethyl)triazole has a molecular weight of 340.22 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromo-2-methoxyethyl)-1-(2-phenylmethoxyethyl)triazole is sourced from PubChem (CID 165452482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).