2-[5-[3-(3-methoxyphenyl)phenyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol

C22H25N3O3 — CID 72920450

IUPAC2-[5-[3-(3-methoxyphenyl)phenyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol
SMILESCOc1cccc(-c2cccc(-c3nc(C4CCOCC4)nn3CCO)c2)c1
InChIInChI=1S/C22H25N3O3/c1-27-20-7-3-5-18(15-20)17-4-2-6-19(14-17)22-23-21(24-25(22)10-11-26)16-8-12-28-13-9-16/h2-7,14-16,26H,8-13H2,1H3
InChIKeySGWAXUAXWIUOJE-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.51
Rot. Bonds6

About 2-[5-[3-(3-methoxyphenyl)phenyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol

2-[5-[3-(3-methoxyphenyl)phenyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol (PubChem CID 72920450) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[5-[3-(3-methoxyphenyl)phenyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-[3-(3-methoxyphenyl)phenyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol
PubChem CID72920450
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-[5-[3-(3-methoxyphenyl)phenyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol
SMILESCOc1cccc(-c2cccc(-c3nc(C4CCOCC4)nn3CCO)c2)c1
InChIInChI=1S/C22H25N3O3/c1-27-20-7-3-5-18(15-20)17-4-2-6-19(14-17)22-23-21(24-25(22)10-11-26)16-8-12-28-13-9-16/h2-7,14-16,26H,8-13H2,1H3
InChIKeySGWAXUAXWIUOJE-UHFFFAOYSA-N
XLogP3.51
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(3-methoxyphenyl)phenyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[5-[3-(3-methoxyphenyl)phenyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol (CID 72920450) is 2-[5-[3-(3-methoxyphenyl)phenyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-[3-(3-methoxyphenyl)phenyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[5-[3-(3-methoxyphenyl)phenyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol is COc1cccc(-c2cccc(-c3nc(C4CCOCC4)nn3CCO)c2)c1.
What is the InChIKey of 2-[5-[3-(3-methoxyphenyl)phenyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol?
The InChIKey is SGWAXUAXWIUOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-27-20-7-3-5-18(15-20)17-4-2-6-19(14-17)22-23-21(24-25(22)10-11-26)16-8-12-28-13-9-16/h2-7,14-16,26H,8-13H2,1H3.
What are the key properties of 2-[5-[3-(3-methoxyphenyl)phenyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol?
2-[5-[3-(3-methoxyphenyl)phenyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol has a molecular weight of 379.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(3-methoxyphenyl)phenyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 72920450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).