3-bromo-5-(2-methoxyethoxy)-1-(methoxymethyl)-1,2,4-triazole

C7H12BrN3O3 — CID 91691085

IUPAC3-bromo-5-(2-methoxyethoxy)-1-(methoxymethyl)-1,2,4-triazole
SMILESCOCCOc1nc(Br)nn1COC
InChIInChI=1S/C7H12BrN3O3/c1-12-3-4-14-7-9-6(8)10-11(7)5-13-2/h3-5H2,1-2H3
InChIKeyBNDREJBQUXIWBL-UHFFFAOYSA-N
MW266.09 g/mol
LogP0.67
Rot. Bonds6

About 3-bromo-5-(2-methoxyethoxy)-1-(methoxymethyl)-1,2,4-triazole

3-bromo-5-(2-methoxyethoxy)-1-(methoxymethyl)-1,2,4-triazole (PubChem CID 91691085) has the molecular formula C7H12BrN3O3 and a molecular weight of 266.09 g/mol. Its IUPAC name is 3-bromo-5-(2-methoxyethoxy)-1-(methoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-5-(2-methoxyethoxy)-1-(methoxymethyl)-1,2,4-triazole
PubChem CID91691085
Molecular FormulaC7H12BrN3O3
Molecular Weight266.09 g/mol
Exact Mass265.01
IUPAC Name3-bromo-5-(2-methoxyethoxy)-1-(methoxymethyl)-1,2,4-triazole
SMILESCOCCOc1nc(Br)nn1COC
InChIInChI=1S/C7H12BrN3O3/c1-12-3-4-14-7-9-6(8)10-11(7)5-13-2/h3-5H2,1-2H3
InChIKeyBNDREJBQUXIWBL-UHFFFAOYSA-N
XLogP0.67
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-methoxyethoxy)-1-(methoxymethyl)-1,2,4-triazole?
The IUPAC name of 3-bromo-5-(2-methoxyethoxy)-1-(methoxymethyl)-1,2,4-triazole (CID 91691085) is 3-bromo-5-(2-methoxyethoxy)-1-(methoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 3-bromo-5-(2-methoxyethoxy)-1-(methoxymethyl)-1,2,4-triazole?
The canonical SMILES for 3-bromo-5-(2-methoxyethoxy)-1-(methoxymethyl)-1,2,4-triazole is COCCOc1nc(Br)nn1COC.
What is the InChIKey of 3-bromo-5-(2-methoxyethoxy)-1-(methoxymethyl)-1,2,4-triazole?
The InChIKey is BNDREJBQUXIWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrN3O3/c1-12-3-4-14-7-9-6(8)10-11(7)5-13-2/h3-5H2,1-2H3.
What are the key properties of 3-bromo-5-(2-methoxyethoxy)-1-(methoxymethyl)-1,2,4-triazole?
3-bromo-5-(2-methoxyethoxy)-1-(methoxymethyl)-1,2,4-triazole has a molecular weight of 266.09 g/mol, XLogP of 0.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-methoxyethoxy)-1-(methoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 91691085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).