4-bromo-5-methyl-1-(oxan-4-yl)triazole

C8H12BrN3O — CID 171647649

IUPAC4-bromo-5-methyl-1-(oxan-4-yl)triazole
SMILESCc1c(Br)nnn1C1CCOCC1
InChIInChI=1S/C8H12BrN3O/c1-6-8(9)10-11-12(6)7-2-4-13-5-3-7/h7H,2-5H2,1H3
InChIKeyHYZXRIPFEKOZCQ-UHFFFAOYSA-N
MW246.11 g/mol
LogP1.70
Rot. Bonds1

About 4-bromo-5-methyl-1-(oxan-4-yl)triazole

4-bromo-5-methyl-1-(oxan-4-yl)triazole (PubChem CID 171647649) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is 4-bromo-5-methyl-1-(oxan-4-yl)triazole.

Molecular Properties

Compound Name4-bromo-5-methyl-1-(oxan-4-yl)triazole
PubChem CID171647649
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC Name4-bromo-5-methyl-1-(oxan-4-yl)triazole
SMILESCc1c(Br)nnn1C1CCOCC1
InChIInChI=1S/C8H12BrN3O/c1-6-8(9)10-11-12(6)7-2-4-13-5-3-7/h7H,2-5H2,1H3
InChIKeyHYZXRIPFEKOZCQ-UHFFFAOYSA-N
XLogP1.70
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-5-chloro-1-(oxan-4-yl)triazole
CID 123161105
1-cyclopropyl-4,5-dimethyltriazole
CID 139406030
2-methylpropyl 5-methyl-1-(oxan-4-yl)triazole-4-carboxylate
CID 103113301
5-methyl-1-(oxan-4-yl)pyrazol-4-amine
CID 69281503
N-methyl-1-[1-(oxan-4-yl)tetrazol-5-yl]methanamine
CID 62737642
5-methyl-1-(oxan-4-yl)pyrazol-4-amine;hydrochloride
CID 172907955
4-bromo-1-(oxan-4-yl)triazole
CID 130138844
5-bromo-4-(methoxymethyl)-1-(oxan-4-yl)benzotriazole
CID 170334493
ethyl 5-(aminomethyl)-1-(oxan-4-yl)triazole-4-carboxylate
CID 103111751
ethyl 3-bromo-5-(difluoromethyl)-1-(oxan-4-yl)pyrazole-4-carboxylate
CID 129248324
5-cyclopropyl-1-(oxan-4-yl)triazole-4-carboxylic acid
CID 63937127
5-bromo-4-methyl-1-(oxolan-3-ylmethyl)triazole
CID 123205395

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-1-(oxan-4-yl)triazole?
The IUPAC name of 4-bromo-5-methyl-1-(oxan-4-yl)triazole (CID 171647649) is 4-bromo-5-methyl-1-(oxan-4-yl)triazole.
What is the SMILES notation for 4-bromo-5-methyl-1-(oxan-4-yl)triazole?
The canonical SMILES for 4-bromo-5-methyl-1-(oxan-4-yl)triazole is Cc1c(Br)nnn1C1CCOCC1.
What is the InChIKey of 4-bromo-5-methyl-1-(oxan-4-yl)triazole?
The InChIKey is HYZXRIPFEKOZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c1-6-8(9)10-11-12(6)7-2-4-13-5-3-7/h7H,2-5H2,1H3.
What are the key properties of 4-bromo-5-methyl-1-(oxan-4-yl)triazole?
4-bromo-5-methyl-1-(oxan-4-yl)triazole has a molecular weight of 246.11 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-1-(oxan-4-yl)triazole is sourced from PubChem (CID 171647649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).