1-(4-phenoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole

C23H21N3O4 — CID 25067758

IUPAC1-(4-phenoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole
SMILESCOc1cc(-c2cnnn2-c2ccc(Oc3ccccc3)cc2)cc(OC)c1OC
InChIInChI=1S/C23H21N3O4/c1-27-21-13-16(14-22(28-2)23(21)29-3)20-15-24-25-26(20)17-9-11-19(12-10-17)30-18-7-5-4-6-8-18/h4-15H,1-3H3
InChIKeyYANOAEQOWXNAQS-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.75
Rot. Bonds7

About 1-(4-phenoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole

1-(4-phenoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole (PubChem CID 25067758) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-(4-phenoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole.

Molecular Properties

Compound Name1-(4-phenoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole
PubChem CID25067758
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name1-(4-phenoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole
SMILESCOc1cc(-c2cnnn2-c2ccc(Oc3ccccc3)cc2)cc(OC)c1OC
InChIInChI=1S/C23H21N3O4/c1-27-21-13-16(14-22(28-2)23(21)29-3)20-15-24-25-26(20)17-9-11-19(12-10-17)30-18-7-5-4-6-8-18/h4-15H,1-3H3
InChIKeyYANOAEQOWXNAQS-UHFFFAOYSA-N
XLogP4.75
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole?
The IUPAC name of 1-(4-phenoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole (CID 25067758) is 1-(4-phenoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole.
What is the SMILES notation for 1-(4-phenoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole?
The canonical SMILES for 1-(4-phenoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole is COc1cc(-c2cnnn2-c2ccc(Oc3ccccc3)cc2)cc(OC)c1OC.
What is the InChIKey of 1-(4-phenoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole?
The InChIKey is YANOAEQOWXNAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-27-21-13-16(14-22(28-2)23(21)29-3)20-15-24-25-26(20)17-9-11-19(12-10-17)30-18-7-5-4-6-8-18/h4-15H,1-3H3.
What are the key properties of 1-(4-phenoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole?
1-(4-phenoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole has a molecular weight of 403.44 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxyphenyl)-5-(3,4,5-trimethoxyphenyl)triazole is sourced from PubChem (CID 25067758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).