4-bromo-5-methyl-2-(oxolan-3-ylmethyl)triazole

C8H12BrN3O — CID 123139283

IUPAC4-bromo-5-methyl-2-(oxolan-3-ylmethyl)triazole
SMILESCc1nn(CC2CCOC2)nc1Br
InChIInChI=1S/C8H12BrN3O/c1-6-8(9)11-12(10-6)4-7-2-3-13-5-7/h7H,2-5H2,1H3
InChIKeyNOFNTUNBRDTOPS-UHFFFAOYSA-N
MW246.11 g/mol
LogP1.39
Rot. Bonds2

About 4-bromo-5-methyl-2-(oxolan-3-ylmethyl)triazole

4-bromo-5-methyl-2-(oxolan-3-ylmethyl)triazole (PubChem CID 123139283) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is 4-bromo-5-methyl-2-(oxolan-3-ylmethyl)triazole.

Molecular Properties

Compound Name4-bromo-5-methyl-2-(oxolan-3-ylmethyl)triazole
PubChem CID123139283
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC Name4-bromo-5-methyl-2-(oxolan-3-ylmethyl)triazole
SMILESCc1nn(CC2CCOC2)nc1Br
InChIInChI=1S/C8H12BrN3O/c1-6-8(9)11-12(10-6)4-7-2-3-13-5-7/h7H,2-5H2,1H3
InChIKeyNOFNTUNBRDTOPS-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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-2-(oxolan-3-ylmethyl)triazole?
The IUPAC name of 4-bromo-5-methyl-2-(oxolan-3-ylmethyl)triazole (CID 123139283) is 4-bromo-5-methyl-2-(oxolan-3-ylmethyl)triazole.
What is the SMILES notation for 4-bromo-5-methyl-2-(oxolan-3-ylmethyl)triazole?
The canonical SMILES for 4-bromo-5-methyl-2-(oxolan-3-ylmethyl)triazole is Cc1nn(CC2CCOC2)nc1Br.
What is the InChIKey of 4-bromo-5-methyl-2-(oxolan-3-ylmethyl)triazole?
The InChIKey is NOFNTUNBRDTOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c1-6-8(9)11-12(10-6)4-7-2-3-13-5-7/h7H,2-5H2,1H3.
What are the key properties of 4-bromo-5-methyl-2-(oxolan-3-ylmethyl)triazole?
4-bromo-5-methyl-2-(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 4-bromo-5-methyl-2-(oxolan-3-ylmethyl)triazole is sourced from PubChem (CID 123139283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).