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

C11H18BrN3O — CID 103167624

IUPAC3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-methyl-1,2,4-triazole
SMILESCCOC1CC(Cc2nnc(CBr)n2C)C1
InChIInChI=1S/C11H18BrN3O/c1-3-16-9-4-8(5-9)6-10-13-14-11(7-12)15(10)2/h8-9H,3-7H2,1-2H3
InChIKeyBWQXHMQQTNKCSL-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.07
Rot. Bonds5

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

3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-methyl-1,2,4-triazole (PubChem CID 103167624) has the molecular formula C11H18BrN3O and a molecular weight of 288.19 g/mol. Its IUPAC name is 3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-methyl-1,2,4-triazole
PubChem CID103167624
Molecular FormulaC11H18BrN3O
Molecular Weight288.19 g/mol
Exact Mass287.06
IUPAC Name3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-methyl-1,2,4-triazole
SMILESCCOC1CC(Cc2nnc(CBr)n2C)C1
InChIInChI=1S/C11H18BrN3O/c1-3-16-9-4-8(5-9)6-10-13-14-11(7-12)15(10)2/h8-9H,3-7H2,1-2H3
InChIKeyBWQXHMQQTNKCSL-UHFFFAOYSA-N
XLogP2.07
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.07
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

5-[(3-ethoxycyclobutyl)methyl]-N,4-dimethyl-1,2,4-triazol-3-amine
CID 103162630
5-[(3-Ethoxycyclobutyl)methyl]-2-methyl-1,2,4-triazol-3-amine
CID 103162635
[5-[(3-Ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 103167566
[5-[(3-Ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazol-3-yl]methanol
CID 103167573
[5-[(3-Ethoxycyclobutyl)methyl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 103167576
[5-[(3-Ethoxycyclobutyl)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
CID 103167578
3-[(3-Ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 103167583
3-[(3-Ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole
CID 103167585
4-Cyclopropyl-3-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole
CID 103167587
4-Tert-butyl-3-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole
CID 103167589
3-[(3-Ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole
CID 103167591
3-[(3-Ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole
CID 103167593

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-methyl-1,2,4-triazole (CID 103167624) is 3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-methyl-1,2,4-triazole is CCOC1CC(Cc2nnc(CBr)n2C)C1.
What is the InChIKey of 3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-methyl-1,2,4-triazole?
The InChIKey is BWQXHMQQTNKCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O/c1-3-16-9-4-8(5-9)6-10-13-14-11(7-12)15(10)2/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-methyl-1,2,4-triazole?
3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-methyl-1,2,4-triazole has a molecular weight of 288.19 g/mol, XLogP of 2.07, 5 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-methyl-1,2,4-triazole is sourced from PubChem (CID 103167624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).