3-(bromomethyl)-4-ethyl-5-(oxolan-2-yl)-1,2,4-triazole

C9H14BrN3O — CID 115399474

IUPAC3-(bromomethyl)-4-ethyl-5-(oxolan-2-yl)-1,2,4-triazole
SMILESCCn1c(CBr)nnc1C1CCCO1
InChIInChI=1S/C9H14BrN3O/c1-2-13-8(6-10)11-12-9(13)7-4-3-5-14-7/h7H,2-6H2,1H3
InChIKeyWNDQJNWGKOOFAW-UHFFFAOYSA-N
MW260.13 g/mol
LogP2.04
Rot. Bonds3

About 3-(bromomethyl)-4-ethyl-5-(oxolan-2-yl)-1,2,4-triazole

3-(bromomethyl)-4-ethyl-5-(oxolan-2-yl)-1,2,4-triazole (PubChem CID 115399474) has the molecular formula C9H14BrN3O and a molecular weight of 260.13 g/mol. Its IUPAC name is 3-(bromomethyl)-4-ethyl-5-(oxolan-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-ethyl-5-(oxolan-2-yl)-1,2,4-triazole
PubChem CID115399474
Molecular FormulaC9H14BrN3O
Molecular Weight260.13 g/mol
Exact Mass259.03
IUPAC Name3-(bromomethyl)-4-ethyl-5-(oxolan-2-yl)-1,2,4-triazole
SMILESCCn1c(CBr)nnc1C1CCCO1
InChIInChI=1S/C9H14BrN3O/c1-2-13-8(6-10)11-12-9(13)7-4-3-5-14-7/h7H,2-6H2,1H3
InChIKeyWNDQJNWGKOOFAW-UHFFFAOYSA-N
XLogP2.04
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(bromomethyl)-5-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 115398988
3-(chloromethyl)-5-(oxolan-2-yl)-4-propyl-1,2,4-triazole
CID 115398211
3-(bromomethyl)-4-ethyl-5-[2-(oxan-2-yl)ethyl]-1,2,4-triazole
CID 115399581
3-(oxolan-2-yl)-4-propyl-1,2,4-triazole
CID 115394978
3-(bromomethyl)-5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazole
CID 115399467
[5-(6-bicyclo[3.1.0]hexanyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 112593535
N-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]ethanamine
CID 114353920
3-(bromomethyl)-4-ethyl-5-propyl-1,2,4-triazole
CID 115399570
3-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 115393838
3-(bromomethyl)-5-ethoxy-4-ethyl-1,2,4-triazole
CID 115399488
3-ethyl-2-(oxolan-2-yl)imidazo[4,5-b]pyridine
CID 117162543
3-(bromomethyl)-4-methyl-5-(3-methyloxolan-2-yl)-1,2,4-triazole
CID 115399909

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-ethyl-5-(oxolan-2-yl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-ethyl-5-(oxolan-2-yl)-1,2,4-triazole (CID 115399474) is 3-(bromomethyl)-4-ethyl-5-(oxolan-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-ethyl-5-(oxolan-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-ethyl-5-(oxolan-2-yl)-1,2,4-triazole is CCn1c(CBr)nnc1C1CCCO1.
What is the InChIKey of 3-(bromomethyl)-4-ethyl-5-(oxolan-2-yl)-1,2,4-triazole?
The InChIKey is WNDQJNWGKOOFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O/c1-2-13-8(6-10)11-12-9(13)7-4-3-5-14-7/h7H,2-6H2,1H3.
What are the key properties of 3-(bromomethyl)-4-ethyl-5-(oxolan-2-yl)-1,2,4-triazole?
3-(bromomethyl)-4-ethyl-5-(oxolan-2-yl)-1,2,4-triazole has a molecular weight of 260.13 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-ethyl-5-(oxolan-2-yl)-1,2,4-triazole is sourced from PubChem (CID 115399474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).