1-[3-(4-methoxyphenyl)phenyl]-1,2,4-triazinane-3,5-dione

C16H15N3O3 — CID 19829816

IUPAC1-[3-(4-methoxyphenyl)phenyl]-1,2,4-triazinane-3,5-dione
SMILESCOc1ccc(-c2cccc(N3CC(=O)NC(=O)N3)c2)cc1
InChIInChI=1S/C16H15N3O3/c1-22-14-7-5-11(6-8-14)12-3-2-4-13(9-12)19-10-15(20)17-16(21)18-19/h2-9H,10H2,1H3,(H2,17,18,20,21)
InChIKeyKMGABCRWKKSIIL-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.92
Rot. Bonds3

About 1-[3-(4-methoxyphenyl)phenyl]-1,2,4-triazinane-3,5-dione

1-[3-(4-methoxyphenyl)phenyl]-1,2,4-triazinane-3,5-dione (PubChem CID 19829816) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)phenyl]-1,2,4-triazinane-3,5-dione.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)phenyl]-1,2,4-triazinane-3,5-dione
PubChem CID19829816
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name1-[3-(4-methoxyphenyl)phenyl]-1,2,4-triazinane-3,5-dione
SMILESCOc1ccc(-c2cccc(N3CC(=O)NC(=O)N3)c2)cc1
InChIInChI=1S/C16H15N3O3/c1-22-14-7-5-11(6-8-14)12-3-2-4-13(9-12)19-10-15(20)17-16(21)18-19/h2-9H,10H2,1H3,(H2,17,18,20,21)
InChIKeyKMGABCRWKKSIIL-UHFFFAOYSA-N
XLogP1.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)phenyl]-1,2,4-triazinane-3,5-dione?
The IUPAC name of 1-[3-(4-methoxyphenyl)phenyl]-1,2,4-triazinane-3,5-dione (CID 19829816) is 1-[3-(4-methoxyphenyl)phenyl]-1,2,4-triazinane-3,5-dione.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)phenyl]-1,2,4-triazinane-3,5-dione?
The canonical SMILES for 1-[3-(4-methoxyphenyl)phenyl]-1,2,4-triazinane-3,5-dione is COc1ccc(-c2cccc(N3CC(=O)NC(=O)N3)c2)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)phenyl]-1,2,4-triazinane-3,5-dione?
The InChIKey is KMGABCRWKKSIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-22-14-7-5-11(6-8-14)12-3-2-4-13(9-12)19-10-15(20)17-16(21)18-19/h2-9H,10H2,1H3,(H2,17,18,20,21).
What are the key properties of 1-[3-(4-methoxyphenyl)phenyl]-1,2,4-triazinane-3,5-dione?
1-[3-(4-methoxyphenyl)phenyl]-1,2,4-triazinane-3,5-dione has a molecular weight of 297.31 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)phenyl]-1,2,4-triazinane-3,5-dione is sourced from PubChem (CID 19829816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).