3-[(4-methoxyphenyl)methyl]-1-(oxolan-3-yl)-5-(2-phenoxyethyl)-1,2,4-triazole

C22H25N3O3 — CID 138382573

IUPAC3-[(4-methoxyphenyl)methyl]-1-(oxolan-3-yl)-5-(2-phenoxyethyl)-1,2,4-triazole
SMILESCOc1ccc(Cc2nc(CCOc3ccccc3)n(C3CCOC3)n2)cc1
InChIInChI=1S/C22H25N3O3/c1-26-19-9-7-17(8-10-19)15-21-23-22(25(24-21)18-11-13-27-16-18)12-14-28-20-5-3-2-4-6-20/h2-10,18H,11-16H2,1H3
InChIKeyPPDNMGLRIKTNIP-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.46
Rot. Bonds8

About 3-[(4-methoxyphenyl)methyl]-1-(oxolan-3-yl)-5-(2-phenoxyethyl)-1,2,4-triazole

3-[(4-methoxyphenyl)methyl]-1-(oxolan-3-yl)-5-(2-phenoxyethyl)-1,2,4-triazole (PubChem CID 138382573) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-1-(oxolan-3-yl)-5-(2-phenoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-1-(oxolan-3-yl)-5-(2-phenoxyethyl)-1,2,4-triazole
PubChem CID138382573
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name3-[(4-methoxyphenyl)methyl]-1-(oxolan-3-yl)-5-(2-phenoxyethyl)-1,2,4-triazole
SMILESCOc1ccc(Cc2nc(CCOc3ccccc3)n(C3CCOC3)n2)cc1
InChIInChI=1S/C22H25N3O3/c1-26-19-9-7-17(8-10-19)15-21-23-22(25(24-21)18-11-13-27-16-18)12-14-28-20-5-3-2-4-6-20/h2-10,18H,11-16H2,1H3
InChIKeyPPDNMGLRIKTNIP-UHFFFAOYSA-N
XLogP3.46
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-1-(oxolan-3-yl)-5-(2-phenoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-1-(oxolan-3-yl)-5-(2-phenoxyethyl)-1,2,4-triazole (CID 138382573) is 3-[(4-methoxyphenyl)methyl]-1-(oxolan-3-yl)-5-(2-phenoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-1-(oxolan-3-yl)-5-(2-phenoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-1-(oxolan-3-yl)-5-(2-phenoxyethyl)-1,2,4-triazole is COc1ccc(Cc2nc(CCOc3ccccc3)n(C3CCOC3)n2)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-1-(oxolan-3-yl)-5-(2-phenoxyethyl)-1,2,4-triazole?
The InChIKey is PPDNMGLRIKTNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-26-19-9-7-17(8-10-19)15-21-23-22(25(24-21)18-11-13-27-16-18)12-14-28-20-5-3-2-4-6-20/h2-10,18H,11-16H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-1-(oxolan-3-yl)-5-(2-phenoxyethyl)-1,2,4-triazole?
3-[(4-methoxyphenyl)methyl]-1-(oxolan-3-yl)-5-(2-phenoxyethyl)-1,2,4-triazole has a molecular weight of 379.46 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-1-(oxolan-3-yl)-5-(2-phenoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 138382573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).