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

C16H8Cl3N3O3 — CID 12846573

IUPAC2-[3-chloro-4-(2,4-dichlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione
SMILESO=C(c1ccc(Cl)cc1Cl)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C16H8Cl3N3O3/c17-8-1-3-10(12(18)5-8)15(24)11-4-2-9(6-13(11)19)22-16(25)21-14(23)7-20-22/h1-7H,(H,21,23,25)
InChIKeySTDSVETYHZLIBJ-UHFFFAOYSA-N
MW396.62 g/mol
LogP3.11
Rot. Bonds3

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

2-[3-chloro-4-(2,4-dichlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 12846573) has the molecular formula C16H8Cl3N3O3 and a molecular weight of 396.62 g/mol. Its IUPAC name is 2-[3-chloro-4-(2,4-dichlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3-chloro-4-(2,4-dichlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione
PubChem CID12846573
Molecular FormulaC16H8Cl3N3O3
Molecular Weight396.62 g/mol
Exact Mass394.96
IUPAC Name2-[3-chloro-4-(2,4-dichlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione
SMILESO=C(c1ccc(Cl)cc1Cl)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C16H8Cl3N3O3/c17-8-1-3-10(12(18)5-8)15(24)11-4-2-9(6-13(11)19)22-16(25)21-14(23)7-20-22/h1-7H,(H,21,23,25)
InChIKeySTDSVETYHZLIBJ-UHFFFAOYSA-N
XLogP3.11
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.62
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(2,4-dichlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3-chloro-4-(2,4-dichlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione (CID 12846573) is 2-[3-chloro-4-(2,4-dichlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3-chloro-4-(2,4-dichlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3-chloro-4-(2,4-dichlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione is O=C(c1ccc(Cl)cc1Cl)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-(2,4-dichlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is STDSVETYHZLIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl3N3O3/c17-8-1-3-10(12(18)5-8)15(24)11-4-2-9(6-13(11)19)22-16(25)21-14(23)7-20-22/h1-7H,(H,21,23,25).
What are the key properties of 2-[3-chloro-4-(2,4-dichlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione?
2-[3-chloro-4-(2,4-dichlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 396.62 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(2,4-dichlorobenzoyl)phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 12846573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).