5-bromo-4-methyl-1-(oxolan-3-ylmethyl)triazole

C8H12BrN3O — CID 123205395

IUPAC5-bromo-4-methyl-1-(oxolan-3-ylmethyl)triazole
SMILESCc1nnn(CC2CCOC2)c1Br
InChIInChI=1S/C8H12BrN3O/c1-6-8(9)12(11-10-6)4-7-2-3-13-5-7/h7H,2-5H2,1H3
InChIKeyHCTQOVASSPUZDO-UHFFFAOYSA-N
MW246.11 g/mol
LogP1.39
Rot. Bonds2

About 5-bromo-4-methyl-1-(oxolan-3-ylmethyl)triazole

5-bromo-4-methyl-1-(oxolan-3-ylmethyl)triazole (PubChem CID 123205395) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is 5-bromo-4-methyl-1-(oxolan-3-ylmethyl)triazole.

Molecular Properties

Compound Name5-bromo-4-methyl-1-(oxolan-3-ylmethyl)triazole
PubChem CID123205395
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC Name5-bromo-4-methyl-1-(oxolan-3-ylmethyl)triazole
SMILESCc1nnn(CC2CCOC2)c1Br
InChIInChI=1S/C8H12BrN3O/c1-6-8(9)12(11-10-6)4-7-2-3-13-5-7/h7H,2-5H2,1H3
InChIKeyHCTQOVASSPUZDO-UHFFFAOYSA-N
XLogP1.39
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-5-methyl-2-(oxolan-3-ylmethyl)triazole
CID 123139283
[5-methyl-1-(oxolan-3-ylmethyl)triazol-4-yl]methanamine
CID 82505598
3,5-dibromo-1-(oxolan-3-ylmethyl)-1,2,4-triazole
CID 130685886
3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazole-4-carbaldehyde
CID 62726703
5-methyl-1-(oxan-3-ylmethyl)tetrazole
CID 54156265
1-[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]ethanol
CID 62729993
4-bromo-3-methyl-1-(oxan-3-ylmethyl)pyrazol-5-amine
CID 63741638
5-amino-3-methyl-1-(oxolan-3-ylmethyl)pyrazole-4-carbonitrile
CID 75380519
N-[[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]methyl]ethanamine
CID 62731172
N-[[3,5-dimethyl-1-(oxolan-3-ylmethyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 62731903
3,5-diethyl-1-(oxolan-3-ylmethyl)-1,2,4-triazole
CID 71974204
5-(2-aminoethyl)-1-(oxolan-3-ylmethyl)triazole-4-carboxylic acid
CID 103119018

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-1-(oxolan-3-ylmethyl)triazole?
The IUPAC name of 5-bromo-4-methyl-1-(oxolan-3-ylmethyl)triazole (CID 123205395) is 5-bromo-4-methyl-1-(oxolan-3-ylmethyl)triazole.
What is the SMILES notation for 5-bromo-4-methyl-1-(oxolan-3-ylmethyl)triazole?
The canonical SMILES for 5-bromo-4-methyl-1-(oxolan-3-ylmethyl)triazole is Cc1nnn(CC2CCOC2)c1Br.
What is the InChIKey of 5-bromo-4-methyl-1-(oxolan-3-ylmethyl)triazole?
The InChIKey is HCTQOVASSPUZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c1-6-8(9)12(11-10-6)4-7-2-3-13-5-7/h7H,2-5H2,1H3.
What are the key properties of 5-bromo-4-methyl-1-(oxolan-3-ylmethyl)triazole?
5-bromo-4-methyl-1-(oxolan-3-ylmethyl)triazole has a molecular weight of 246.11 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-1-(oxolan-3-ylmethyl)triazole is sourced from PubChem (CID 123205395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).