1-benzyl-4-[(4-propan-2-ylphenyl)methoxymethyl]triazole

C20H23N3O — CID 118730901

IUPAC1-benzyl-4-[(4-propan-2-ylphenyl)methoxymethyl]triazole
SMILESCC(C)c1ccc(COCc2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C20H23N3O/c1-16(2)19-10-8-18(9-11-19)14-24-15-20-13-23(22-21-20)12-17-6-4-3-5-7-17/h3-11,13,16H,12,14-15H2,1-2H3
InChIKeyRIJNAAFHWKSDDM-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.17
Rot. Bonds7

About 1-benzyl-4-[(4-propan-2-ylphenyl)methoxymethyl]triazole

1-benzyl-4-[(4-propan-2-ylphenyl)methoxymethyl]triazole (PubChem CID 118730901) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-benzyl-4-[(4-propan-2-ylphenyl)methoxymethyl]triazole.

Molecular Properties

Compound Name1-benzyl-4-[(4-propan-2-ylphenyl)methoxymethyl]triazole
PubChem CID118730901
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name1-benzyl-4-[(4-propan-2-ylphenyl)methoxymethyl]triazole
SMILESCC(C)c1ccc(COCc2cn(Cc3ccccc3)nn2)cc1
InChIInChI=1S/C20H23N3O/c1-16(2)19-10-8-18(9-11-19)14-24-15-20-13-23(22-21-20)12-17-6-4-3-5-7-17/h3-11,13,16H,12,14-15H2,1-2H3
InChIKeyRIJNAAFHWKSDDM-UHFFFAOYSA-N
XLogP4.17
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(4-propan-2-ylphenyl)methoxymethyl]triazole?
The IUPAC name of 1-benzyl-4-[(4-propan-2-ylphenyl)methoxymethyl]triazole (CID 118730901) is 1-benzyl-4-[(4-propan-2-ylphenyl)methoxymethyl]triazole.
What is the SMILES notation for 1-benzyl-4-[(4-propan-2-ylphenyl)methoxymethyl]triazole?
The canonical SMILES for 1-benzyl-4-[(4-propan-2-ylphenyl)methoxymethyl]triazole is CC(C)c1ccc(COCc2cn(Cc3ccccc3)nn2)cc1.
What is the InChIKey of 1-benzyl-4-[(4-propan-2-ylphenyl)methoxymethyl]triazole?
The InChIKey is RIJNAAFHWKSDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-16(2)19-10-8-18(9-11-19)14-24-15-20-13-23(22-21-20)12-17-6-4-3-5-7-17/h3-11,13,16H,12,14-15H2,1-2H3.
What are the key properties of 1-benzyl-4-[(4-propan-2-ylphenyl)methoxymethyl]triazole?
1-benzyl-4-[(4-propan-2-ylphenyl)methoxymethyl]triazole has a molecular weight of 321.42 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(4-propan-2-ylphenyl)methoxymethyl]triazole is sourced from PubChem (CID 118730901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).