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

C14H24BrN3O — CID 103167618

IUPAC3-(bromomethyl)-4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole
SMILESCCOC1CC(Cc2nnc(CBr)n2C(C)(C)C)C1
InChIInChI=1S/C14H24BrN3O/c1-5-19-11-6-10(7-11)8-12-16-17-13(9-15)18(12)14(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyYCJNSOWCSGYJPK-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.29
Rot. Bonds5

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

3-(bromomethyl)-4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole (PubChem CID 103167618) has the molecular formula C14H24BrN3O and a molecular weight of 330.27 g/mol. Its IUPAC name is 3-(bromomethyl)-4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole
PubChem CID103167618
Molecular FormulaC14H24BrN3O
Molecular Weight330.27 g/mol
Exact Mass329.11
IUPAC Name3-(bromomethyl)-4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole
SMILESCCOC1CC(Cc2nnc(CBr)n2C(C)(C)C)C1
InChIInChI=1S/C14H24BrN3O/c1-5-19-11-6-10(7-11)8-12-16-17-13(9-15)18(12)14(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyYCJNSOWCSGYJPK-UHFFFAOYSA-N
XLogP3.29
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.29
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

[4-Tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 103167571
3-[(3-Ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole
CID 103167585
4-Tert-butyl-3-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole
CID 103167589
3-(Bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 103167613
3-(Bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole
CID 103167615
3-(Bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-ethyl-1,2,4-triazole
CID 103167620
3-(Bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propyl-1,2,4-triazole
CID 103167622
3-(Bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-methyl-1,2,4-triazole
CID 103167624
[4-Tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 103167646
3-(Bromomethyl)-4-tert-butyl-5-(3-methoxybutyl)-1,2,4-triazole
CID 104161901
3-(Bromomethyl)-4-tert-butyl-5-(2-ethyloxolan-3-yl)-1,2,4-triazole
CID 105743138
3-(Bromomethyl)-4-tert-butyl-5-(oxan-2-ylmethyl)-1,2,4-triazole
CID 113302429

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole (CID 103167618) is 3-(bromomethyl)-4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole is CCOC1CC(Cc2nnc(CBr)n2C(C)(C)C)C1.
What is the InChIKey of 3-(bromomethyl)-4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole?
The InChIKey is YCJNSOWCSGYJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O/c1-5-19-11-6-10(7-11)8-12-16-17-13(9-15)18(12)14(2,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of 3-(bromomethyl)-4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole?
3-(bromomethyl)-4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole has a molecular weight of 330.27 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-tert-butyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 103167618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).