5-(4-methoxyphenyl)-2-phenacyl-1,2,4-triazin-3-one

C18H15N3O3 — CID 23166249

IUPAC5-(4-methoxyphenyl)-2-phenacyl-1,2,4-triazin-3-one
SMILESCOc1ccc(-c2cnn(CC(=O)c3ccccc3)c(=O)n2)cc1
InChIInChI=1S/C18H15N3O3/c1-24-15-9-7-13(8-10-15)16-11-19-21(18(23)20-16)12-17(22)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeyCCQWFCDDGHHNSK-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.20
Rot. Bonds5

About 5-(4-methoxyphenyl)-2-phenacyl-1,2,4-triazin-3-one

5-(4-methoxyphenyl)-2-phenacyl-1,2,4-triazin-3-one (PubChem CID 23166249) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-phenacyl-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-phenacyl-1,2,4-triazin-3-one
PubChem CID23166249
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name5-(4-methoxyphenyl)-2-phenacyl-1,2,4-triazin-3-one
SMILESCOc1ccc(-c2cnn(CC(=O)c3ccccc3)c(=O)n2)cc1
InChIInChI=1S/C18H15N3O3/c1-24-15-9-7-13(8-10-15)16-11-19-21(18(23)20-16)12-17(22)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeyCCQWFCDDGHHNSK-UHFFFAOYSA-N
XLogP2.20
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-phenacyl-1,2,4-triazin-3-one?
The IUPAC name of 5-(4-methoxyphenyl)-2-phenacyl-1,2,4-triazin-3-one (CID 23166249) is 5-(4-methoxyphenyl)-2-phenacyl-1,2,4-triazin-3-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-phenacyl-1,2,4-triazin-3-one?
The canonical SMILES for 5-(4-methoxyphenyl)-2-phenacyl-1,2,4-triazin-3-one is COc1ccc(-c2cnn(CC(=O)c3ccccc3)c(=O)n2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-phenacyl-1,2,4-triazin-3-one?
The InChIKey is CCQWFCDDGHHNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-24-15-9-7-13(8-10-15)16-11-19-21(18(23)20-16)12-17(22)14-5-3-2-4-6-14/h2-11H,12H2,1H3.
What are the key properties of 5-(4-methoxyphenyl)-2-phenacyl-1,2,4-triazin-3-one?
5-(4-methoxyphenyl)-2-phenacyl-1,2,4-triazin-3-one has a molecular weight of 321.34 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-phenacyl-1,2,4-triazin-3-one is sourced from PubChem (CID 23166249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).