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

C5H8BrN3O — CID 130118663

IUPAC3-bromo-1-(methoxymethyl)-5-methyl-1,2,4-triazole
SMILESCOCn1nc(Br)nc1C
InChIInChI=1S/C5H8BrN3O/c1-4-7-5(6)8-9(4)3-10-2/h3H2,1-2H3
InChIKeyBKSPIUCPBLPDOT-UHFFFAOYSA-N
MW206.04 g/mol
LogP0.95
Rot. Bonds2

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

3-bromo-1-(methoxymethyl)-5-methyl-1,2,4-triazole (PubChem CID 130118663) has the molecular formula C5H8BrN3O and a molecular weight of 206.04 g/mol. Its IUPAC name is 3-bromo-1-(methoxymethyl)-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-1-(methoxymethyl)-5-methyl-1,2,4-triazole
PubChem CID130118663
Molecular FormulaC5H8BrN3O
Molecular Weight206.04 g/mol
Exact Mass204.99
IUPAC Name3-bromo-1-(methoxymethyl)-5-methyl-1,2,4-triazole
SMILESCOCn1nc(Br)nc1C
InChIInChI=1S/C5H8BrN3O/c1-4-7-5(6)8-9(4)3-10-2/h3H2,1-2H3
InChIKeyBKSPIUCPBLPDOT-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4H-1,2,4-Triazole, 3-bromo-4,5-dimethyl-
CID 143389
3-bromo-1,5-dimethyl-1H-1,2,4-triazole
CID 143394
1H-1,2,4-Triazole, 5-bromo-1,3-dimethyl-
CID 143396
5-bromo-3-(difluoromethyl)-1-methyl-1H-1,2,4-triazole
CID 155821892
5-Chloro-1-(methoxymethyl)-3-methyl-1H-1,2,4-triazole
CID 91640912
5-bromo-3-(methoxymethyl)-1-methyl-1H-1,2,4-triazole
CID 155819937
1-Ethyl-3,5-dimethyl-1H-1,2,4-triazole
CID 13010288
3-(Fluoromethyl)-1-(methoxymethyl)-1,2,4-triazole
CID 56988703
1,5-Dimethyl-3-(trifluoromethoxy)-1,2,4-triazole
CID 118466184
5-Bromo-1-(2-fluoroethyl)-3-methyl-1,2,4-triazole
CID 134515728
1,3-Dimethyl-5-(trifluoromethoxy)-1,2,4-triazole
CID 144946144
3-Bromo-5-(difluoromethyl)-1-methyl-1H-1,2,4-triazole
CID 163203483

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(methoxymethyl)-5-methyl-1,2,4-triazole?
The IUPAC name of 3-bromo-1-(methoxymethyl)-5-methyl-1,2,4-triazole (CID 130118663) is 3-bromo-1-(methoxymethyl)-5-methyl-1,2,4-triazole.
What is the SMILES notation for 3-bromo-1-(methoxymethyl)-5-methyl-1,2,4-triazole?
The canonical SMILES for 3-bromo-1-(methoxymethyl)-5-methyl-1,2,4-triazole is COCn1nc(Br)nc1C.
What is the InChIKey of 3-bromo-1-(methoxymethyl)-5-methyl-1,2,4-triazole?
The InChIKey is BKSPIUCPBLPDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrN3O/c1-4-7-5(6)8-9(4)3-10-2/h3H2,1-2H3.
What are the key properties of 3-bromo-1-(methoxymethyl)-5-methyl-1,2,4-triazole?
3-bromo-1-(methoxymethyl)-5-methyl-1,2,4-triazole has a molecular weight of 206.04 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(methoxymethyl)-5-methyl-1,2,4-triazole is sourced from PubChem (CID 130118663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).