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

C5H8BrN3O — CID 155819937

IUPAC5-bromo-3-(methoxymethyl)-1-methyl-1,2,4-triazole
SMILESCOCc1nc(Br)n(C)n1
InChIInChI=1S/C5H8BrN3O/c1-9-5(6)7-4(8-9)3-10-2/h3H2,1-2H3
InChIKeyRLTZWSJMBYCPOG-UHFFFAOYSA-N
MW206.04 g/mol
LogP0.72
Rot. Bonds2

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

5-bromo-3-(methoxymethyl)-1-methyl-1,2,4-triazole (PubChem CID 155819937) has the molecular formula C5H8BrN3O and a molecular weight of 206.04 g/mol. Its IUPAC name is 5-bromo-3-(methoxymethyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-bromo-3-(methoxymethyl)-1-methyl-1,2,4-triazole
PubChem CID155819937
Molecular FormulaC5H8BrN3O
Molecular Weight206.04 g/mol
Exact Mass204.99
IUPAC Name5-bromo-3-(methoxymethyl)-1-methyl-1,2,4-triazole
SMILESCOCc1nc(Br)n(C)n1
InChIInChI=1S/C5H8BrN3O/c1-9-5(6)7-4(8-9)3-10-2/h3H2,1-2H3
InChIKeyRLTZWSJMBYCPOG-UHFFFAOYSA-N
XLogP0.72
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.04
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(methoxymethyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 5-bromo-3-(methoxymethyl)-1-methyl-1,2,4-triazole (CID 155819937) is 5-bromo-3-(methoxymethyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-bromo-3-(methoxymethyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-bromo-3-(methoxymethyl)-1-methyl-1,2,4-triazole is COCc1nc(Br)n(C)n1.
What is the InChIKey of 5-bromo-3-(methoxymethyl)-1-methyl-1,2,4-triazole?
The InChIKey is RLTZWSJMBYCPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrN3O/c1-9-5(6)7-4(8-9)3-10-2/h3H2,1-2H3.
What are the key properties of 5-bromo-3-(methoxymethyl)-1-methyl-1,2,4-triazole?
5-bromo-3-(methoxymethyl)-1-methyl-1,2,4-triazole has a molecular weight of 206.04 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(methoxymethyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 155819937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).