2-[4-(4-chlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione

C16H10ClN3O3 — CID 12846566

IUPAC2-[4-(4-chlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione
SMILESO=C(c1ccc(Cl)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H10ClN3O3/c17-12-5-1-10(2-6-12)15(22)11-3-7-13(8-4-11)20-16(23)19-14(21)9-18-20/h1-9H,(H,19,21,23)
InChIKeyYFCMCLDTQXKALJ-UHFFFAOYSA-N
MW327.73 g/mol
LogP1.81
Rot. Bonds3

About 2-[4-(4-chlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione

2-[4-(4-chlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 12846566) has the molecular formula C16H10ClN3O3 and a molecular weight of 327.73 g/mol. Its IUPAC name is 2-[4-(4-chlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-(4-chlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione
PubChem CID12846566
Molecular FormulaC16H10ClN3O3
Molecular Weight327.73 g/mol
Exact Mass327.04
IUPAC Name2-[4-(4-chlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione
SMILESO=C(c1ccc(Cl)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H10ClN3O3/c17-12-5-1-10(2-6-12)15(22)11-3-7-13(8-4-11)20-16(23)19-14(21)9-18-20/h1-9H,(H,19,21,23)
InChIKeyYFCMCLDTQXKALJ-UHFFFAOYSA-N
XLogP1.81
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.73
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-(4-chlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione (CID 12846566) is 2-[4-(4-chlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-(4-chlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-(4-chlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione is O=C(c1ccc(Cl)cc1)c1ccc(-n2ncc(=O)[nH]c2=O)cc1.
What is the InChIKey of 2-[4-(4-chlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is YFCMCLDTQXKALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O3/c17-12-5-1-10(2-6-12)15(22)11-3-7-13(8-4-11)20-16(23)19-14(21)9-18-20/h1-9H,(H,19,21,23).
What are the key properties of 2-[4-(4-chlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione?
2-[4-(4-chlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 327.73 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 12846566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).