5-(3-methoxyphenyl)-1-(oxan-2-yl)-3-phenyl-1,2,4-triazole

C20H21N3O2 — CID 71527812

IUPAC5-(3-methoxyphenyl)-1-(oxan-2-yl)-3-phenyl-1,2,4-triazole
SMILESCOc1cccc(-c2nc(-c3ccccc3)nn2C2CCCCO2)c1
InChIInChI=1S/C20H21N3O2/c1-24-17-11-7-10-16(14-17)20-21-19(15-8-3-2-4-9-15)22-23(20)18-12-5-6-13-25-18/h2-4,7-11,14,18H,5-6,12-13H2,1H3
InChIKeyQQNQWFVTNAJFCC-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.32
Rot. Bonds4

About 5-(3-methoxyphenyl)-1-(oxan-2-yl)-3-phenyl-1,2,4-triazole

5-(3-methoxyphenyl)-1-(oxan-2-yl)-3-phenyl-1,2,4-triazole (PubChem CID 71527812) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-1-(oxan-2-yl)-3-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-1-(oxan-2-yl)-3-phenyl-1,2,4-triazole
PubChem CID71527812
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name5-(3-methoxyphenyl)-1-(oxan-2-yl)-3-phenyl-1,2,4-triazole
SMILESCOc1cccc(-c2nc(-c3ccccc3)nn2C2CCCCO2)c1
InChIInChI=1S/C20H21N3O2/c1-24-17-11-7-10-16(14-17)20-21-19(15-8-3-2-4-9-15)22-23(20)18-12-5-6-13-25-18/h2-4,7-11,14,18H,5-6,12-13H2,1H3
InChIKeyQQNQWFVTNAJFCC-UHFFFAOYSA-N
XLogP4.32
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-1-(oxan-2-yl)-3-phenyl-1,2,4-triazole?
The IUPAC name of 5-(3-methoxyphenyl)-1-(oxan-2-yl)-3-phenyl-1,2,4-triazole (CID 71527812) is 5-(3-methoxyphenyl)-1-(oxan-2-yl)-3-phenyl-1,2,4-triazole.
What is the SMILES notation for 5-(3-methoxyphenyl)-1-(oxan-2-yl)-3-phenyl-1,2,4-triazole?
The canonical SMILES for 5-(3-methoxyphenyl)-1-(oxan-2-yl)-3-phenyl-1,2,4-triazole is COc1cccc(-c2nc(-c3ccccc3)nn2C2CCCCO2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-1-(oxan-2-yl)-3-phenyl-1,2,4-triazole?
The InChIKey is QQNQWFVTNAJFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-24-17-11-7-10-16(14-17)20-21-19(15-8-3-2-4-9-15)22-23(20)18-12-5-6-13-25-18/h2-4,7-11,14,18H,5-6,12-13H2,1H3.
What are the key properties of 5-(3-methoxyphenyl)-1-(oxan-2-yl)-3-phenyl-1,2,4-triazole?
5-(3-methoxyphenyl)-1-(oxan-2-yl)-3-phenyl-1,2,4-triazole has a molecular weight of 335.41 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-1-(oxan-2-yl)-3-phenyl-1,2,4-triazole is sourced from PubChem (CID 71527812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).