1-benzyl-5-cyclobutyl-3-(oxan-4-yl)-1,2,4-triazole

C18H23N3O — CID 74240851

IUPAC1-benzyl-5-cyclobutyl-3-(oxan-4-yl)-1,2,4-triazole
SMILESc1ccc(Cn2nc(C3CCOCC3)nc2C2CCC2)cc1
InChIInChI=1S/C18H23N3O/c1-2-5-14(6-3-1)13-21-18(16-7-4-8-16)19-17(20-21)15-9-11-22-12-10-15/h1-3,5-6,15-16H,4,7-13H2
InChIKeyZRHMUBQBZIPRKL-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.49
Rot. Bonds4

About 1-benzyl-5-cyclobutyl-3-(oxan-4-yl)-1,2,4-triazole

1-benzyl-5-cyclobutyl-3-(oxan-4-yl)-1,2,4-triazole (PubChem CID 74240851) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-benzyl-5-cyclobutyl-3-(oxan-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name1-benzyl-5-cyclobutyl-3-(oxan-4-yl)-1,2,4-triazole
PubChem CID74240851
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name1-benzyl-5-cyclobutyl-3-(oxan-4-yl)-1,2,4-triazole
SMILESc1ccc(Cn2nc(C3CCOCC3)nc2C2CCC2)cc1
InChIInChI=1S/C18H23N3O/c1-2-5-14(6-3-1)13-21-18(16-7-4-8-16)19-17(20-21)15-9-11-22-12-10-15/h1-3,5-6,15-16H,4,7-13H2
InChIKeyZRHMUBQBZIPRKL-UHFFFAOYSA-N
XLogP3.49
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-cyclobutyl-3-(oxan-4-yl)-1,2,4-triazole?
The IUPAC name of 1-benzyl-5-cyclobutyl-3-(oxan-4-yl)-1,2,4-triazole (CID 74240851) is 1-benzyl-5-cyclobutyl-3-(oxan-4-yl)-1,2,4-triazole.
What is the SMILES notation for 1-benzyl-5-cyclobutyl-3-(oxan-4-yl)-1,2,4-triazole?
The canonical SMILES for 1-benzyl-5-cyclobutyl-3-(oxan-4-yl)-1,2,4-triazole is c1ccc(Cn2nc(C3CCOCC3)nc2C2CCC2)cc1.
What is the InChIKey of 1-benzyl-5-cyclobutyl-3-(oxan-4-yl)-1,2,4-triazole?
The InChIKey is ZRHMUBQBZIPRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-2-5-14(6-3-1)13-21-18(16-7-4-8-16)19-17(20-21)15-9-11-22-12-10-15/h1-3,5-6,15-16H,4,7-13H2.
What are the key properties of 1-benzyl-5-cyclobutyl-3-(oxan-4-yl)-1,2,4-triazole?
1-benzyl-5-cyclobutyl-3-(oxan-4-yl)-1,2,4-triazole has a molecular weight of 297.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-cyclobutyl-3-(oxan-4-yl)-1,2,4-triazole is sourced from PubChem (CID 74240851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).