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

C6H10BrN3O2 — CID 82018839

IUPAC3-bromo-5-ethoxy-1-(methoxymethyl)-1,2,4-triazole
SMILESCCOc1nc(Br)nn1COC
InChIInChI=1S/C6H10BrN3O2/c1-3-12-6-8-5(7)9-10(6)4-11-2/h3-4H2,1-2H3
InChIKeyUEDBKVBNWMOGDL-UHFFFAOYSA-N
MW236.07 g/mol
LogP1.04
Rot. Bonds4

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

3-bromo-5-ethoxy-1-(methoxymethyl)-1,2,4-triazole (PubChem CID 82018839) has the molecular formula C6H10BrN3O2 and a molecular weight of 236.07 g/mol. Its IUPAC name is 3-bromo-5-ethoxy-1-(methoxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-5-ethoxy-1-(methoxymethyl)-1,2,4-triazole
PubChem CID82018839
Molecular FormulaC6H10BrN3O2
Molecular Weight236.07 g/mol
Exact Mass235.00
IUPAC Name3-bromo-5-ethoxy-1-(methoxymethyl)-1,2,4-triazole
SMILESCCOc1nc(Br)nn1COC
InChIInChI=1S/C6H10BrN3O2/c1-3-12-6-8-5(7)9-10(6)4-11-2/h3-4H2,1-2H3
InChIKeyUEDBKVBNWMOGDL-UHFFFAOYSA-N
XLogP1.04
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.07
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-ethoxy-1-(methoxymethyl)-1,2,4-triazole?
The IUPAC name of 3-bromo-5-ethoxy-1-(methoxymethyl)-1,2,4-triazole (CID 82018839) is 3-bromo-5-ethoxy-1-(methoxymethyl)-1,2,4-triazole.
What is the SMILES notation for 3-bromo-5-ethoxy-1-(methoxymethyl)-1,2,4-triazole?
The canonical SMILES for 3-bromo-5-ethoxy-1-(methoxymethyl)-1,2,4-triazole is CCOc1nc(Br)nn1COC.
What is the InChIKey of 3-bromo-5-ethoxy-1-(methoxymethyl)-1,2,4-triazole?
The InChIKey is UEDBKVBNWMOGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrN3O2/c1-3-12-6-8-5(7)9-10(6)4-11-2/h3-4H2,1-2H3.
What are the key properties of 3-bromo-5-ethoxy-1-(methoxymethyl)-1,2,4-triazole?
3-bromo-5-ethoxy-1-(methoxymethyl)-1,2,4-triazole has a molecular weight of 236.07 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-ethoxy-1-(methoxymethyl)-1,2,4-triazole is sourced from PubChem (CID 82018839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).