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

C13H22BrN3O — CID 103167615

IUPAC3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole
SMILESCCOC1CC(Cc2nnc(CBr)n2C(C)C)C1
InChIInChI=1S/C13H22BrN3O/c1-4-18-11-5-10(6-11)7-12-15-16-13(8-14)17(12)9(2)3/h9-11H,4-8H2,1-3H3
InChIKeyPUAPPIYPVOWHCE-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.11
Rot. Bonds6

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

3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole (PubChem CID 103167615) 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-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole
PubChem CID103167615
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC Name3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole
SMILESCCOC1CC(Cc2nnc(CBr)n2C(C)C)C1
InChIInChI=1S/C13H22BrN3O/c1-4-18-11-5-10(6-11)7-12-15-16-13(8-14)17(12)9(2)3/h9-11H,4-8H2,1-3H3
InChIKeyPUAPPIYPVOWHCE-UHFFFAOYSA-N
XLogP3.11
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.11
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]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 103167566
[4-Cyclopropyl-5-[(3-ethoxycyclobutyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 103167569
[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
3-[(3-Ethoxycyclobutyl)methyl]-4-methyl-1,2,4-triazole
CID 103167595

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole (CID 103167615) is 3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole is CCOC1CC(Cc2nnc(CBr)n2C(C)C)C1.
What is the InChIKey of 3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole?
The InChIKey is PUAPPIYPVOWHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-4-18-11-5-10(6-11)7-12-15-16-13(8-14)17(12)9(2)3/h9-11H,4-8H2,1-3H3.
What are the key properties of 3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole?
3-(bromomethyl)-5-[(3-ethoxycyclobutyl)methyl]-4-propan-2-yl-1,2,4-triazole has a molecular weight of 316.24 g/mol, XLogP of 3.11, 6 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-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 103167615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).