3-(bromomethyl)-4-ethyl-5-[2-(oxan-2-yl)ethyl]-1,2,4-triazole

C12H20BrN3O — CID 115399581

IUPAC3-(bromomethyl)-4-ethyl-5-[2-(oxan-2-yl)ethyl]-1,2,4-triazole
SMILESCCn1c(CBr)nnc1CCC1CCCCO1
InChIInChI=1S/C12H20BrN3O/c1-2-16-11(14-15-12(16)9-13)7-6-10-5-3-4-8-17-10/h10H,2-9H2,1H3
InChIKeyUCYOCZIDZUXZRM-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.69
Rot. Bonds5

About 3-(bromomethyl)-4-ethyl-5-[2-(oxan-2-yl)ethyl]-1,2,4-triazole

3-(bromomethyl)-4-ethyl-5-[2-(oxan-2-yl)ethyl]-1,2,4-triazole (PubChem CID 115399581) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 3-(bromomethyl)-4-ethyl-5-[2-(oxan-2-yl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-ethyl-5-[2-(oxan-2-yl)ethyl]-1,2,4-triazole
PubChem CID115399581
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name3-(bromomethyl)-4-ethyl-5-[2-(oxan-2-yl)ethyl]-1,2,4-triazole
SMILESCCn1c(CBr)nnc1CCC1CCCCO1
InChIInChI=1S/C12H20BrN3O/c1-2-16-11(14-15-12(16)9-13)7-6-10-5-3-4-8-17-10/h10H,2-9H2,1H3
InChIKeyUCYOCZIDZUXZRM-UHFFFAOYSA-N
XLogP2.69
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-ethyl-5-[2-(oxan-2-yl)ethyl]-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-ethyl-5-[2-(oxan-2-yl)ethyl]-1,2,4-triazole (CID 115399581) is 3-(bromomethyl)-4-ethyl-5-[2-(oxan-2-yl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-ethyl-5-[2-(oxan-2-yl)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-ethyl-5-[2-(oxan-2-yl)ethyl]-1,2,4-triazole is CCn1c(CBr)nnc1CCC1CCCCO1.
What is the InChIKey of 3-(bromomethyl)-4-ethyl-5-[2-(oxan-2-yl)ethyl]-1,2,4-triazole?
The InChIKey is UCYOCZIDZUXZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-2-16-11(14-15-12(16)9-13)7-6-10-5-3-4-8-17-10/h10H,2-9H2,1H3.
What are the key properties of 3-(bromomethyl)-4-ethyl-5-[2-(oxan-2-yl)ethyl]-1,2,4-triazole?
3-(bromomethyl)-4-ethyl-5-[2-(oxan-2-yl)ethyl]-1,2,4-triazole has a molecular weight of 302.22 g/mol, XLogP of 2.69, 5 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-[2-(oxan-2-yl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 115399581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).