3-(4-methylphenoxy)-5,6-diphenyl-1,2,4-triazine

C22H17N3O — CID 3053048

IUPAC3-(4-methylphenoxy)-5,6-diphenyl-1,2,4-triazine
SMILESCc1ccc(Oc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H17N3O/c1-16-12-14-19(15-13-16)26-22-23-20(17-8-4-2-5-9-17)21(24-25-22)18-10-6-3-7-11-18/h2-15H,1H3
InChIKeyPNLPWAAKHXXCJY-UHFFFAOYSA-N
MW339.40 g/mol
LogP5.31
Rot. Bonds4

About 3-(4-methylphenoxy)-5,6-diphenyl-1,2,4-triazine

3-(4-methylphenoxy)-5,6-diphenyl-1,2,4-triazine (PubChem CID 3053048) has the molecular formula C22H17N3O and a molecular weight of 339.40 g/mol. Its IUPAC name is 3-(4-methylphenoxy)-5,6-diphenyl-1,2,4-triazine.

Molecular Properties

Compound Name3-(4-methylphenoxy)-5,6-diphenyl-1,2,4-triazine
PubChem CID3053048
Molecular FormulaC22H17N3O
Molecular Weight339.40 g/mol
Exact Mass339.14
IUPAC Name3-(4-methylphenoxy)-5,6-diphenyl-1,2,4-triazine
SMILESCc1ccc(Oc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H17N3O/c1-16-12-14-19(15-13-16)26-22-23-20(17-8-4-2-5-9-17)21(24-25-22)18-10-6-3-7-11-18/h2-15H,1H3
InChIKeyPNLPWAAKHXXCJY-UHFFFAOYSA-N
XLogP5.31
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.40
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenoxy)-5,6-diphenyl-1,2,4-triazine?
The IUPAC name of 3-(4-methylphenoxy)-5,6-diphenyl-1,2,4-triazine (CID 3053048) is 3-(4-methylphenoxy)-5,6-diphenyl-1,2,4-triazine.
What is the SMILES notation for 3-(4-methylphenoxy)-5,6-diphenyl-1,2,4-triazine?
The canonical SMILES for 3-(4-methylphenoxy)-5,6-diphenyl-1,2,4-triazine is Cc1ccc(Oc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-(4-methylphenoxy)-5,6-diphenyl-1,2,4-triazine?
The InChIKey is PNLPWAAKHXXCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O/c1-16-12-14-19(15-13-16)26-22-23-20(17-8-4-2-5-9-17)21(24-25-22)18-10-6-3-7-11-18/h2-15H,1H3.
What are the key properties of 3-(4-methylphenoxy)-5,6-diphenyl-1,2,4-triazine?
3-(4-methylphenoxy)-5,6-diphenyl-1,2,4-triazine has a molecular weight of 339.40 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenoxy)-5,6-diphenyl-1,2,4-triazine is sourced from PubChem (CID 3053048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).