3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole

C13H22BrN3O — CID 103167622

IUPAC3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1CC1CC(OCC)C1
InChIInChI=1S/C13H22BrN3O/c1-3-5-17-12(15-16-13(17)9-14)8-10-6-11(7-10)18-4-2/h10-11H,3-9H2,1-2H3
InChIKeyJNJQNMYVDFWHDP-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.94
Rot. Bonds7

About 3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole

3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole (PubChem CID 103167622) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is 3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole
PubChem CID103167622
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole
SMILESCCCn1c(CBr)nnc1CC1CC(OCC)C1
InChIInChI=1S/C13H22BrN3O/c1-3-5-17-12(15-16-13(17)9-14)8-10-6-11(7-10)18-4-2/h10-11H,3-9H2,1-2H3
InChIKeyJNJQNMYVDFWHDP-UHFFFAOYSA-N
XLogP2.94
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.94
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)-5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole (CID 103167622) is 3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole is CCCn1c(CBr)nnc1CC1CC(OCC)C1.
What is the InChIKey of 3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole?
The InChIKey is JNJQNMYVDFWHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-3-5-17-12(15-16-13(17)9-14)8-10-6-11(7-10)18-4-2/h10-11H,3-9H2,1-2H3.
What are the key properties of 3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole?
3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole has a molecular weight of 316.24 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole is sourced from PubChem (CID 103167622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).