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

C16H11Cl2N3O2 — CID 15052914

IUPAC2-[3-chloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2ccc(Cc3ccc(Cl)cc3)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C16H11Cl2N3O2/c17-12-4-1-10(2-5-12)7-11-3-6-13(8-14(11)18)21-16(23)20-15(22)9-19-21/h1-6,8-9H,7H2,(H,20,22,23)
InChIKeyYHHAXGIUYARGGZ-UHFFFAOYSA-N
MW348.19 g/mol
LogP2.82
Rot. Bonds3

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

2-[3-chloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 15052914) has the molecular formula C16H11Cl2N3O2 and a molecular weight of 348.19 g/mol. Its IUPAC name is 2-[3-chloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3-chloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID15052914
Molecular FormulaC16H11Cl2N3O2
Molecular Weight348.19 g/mol
Exact Mass347.02
IUPAC Name2-[3-chloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2ccc(Cc3ccc(Cl)cc3)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C16H11Cl2N3O2/c17-12-4-1-10(2-5-12)7-11-3-6-13(8-14(11)18)21-16(23)20-15(22)9-19-21/h1-6,8-9H,7H2,(H,20,22,23)
InChIKeyYHHAXGIUYARGGZ-UHFFFAOYSA-N
XLogP2.82
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3-chloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione (CID 15052914) is 2-[3-chloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3-chloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3-chloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione is O=c1cnn(-c2ccc(Cc3ccc(Cl)cc3)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 2-[3-chloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is YHHAXGIUYARGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O2/c17-12-4-1-10(2-5-12)7-11-3-6-13(8-14(11)18)21-16(23)20-15(22)9-19-21/h1-6,8-9H,7H2,(H,20,22,23).
What are the key properties of 2-[3-chloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione?
2-[3-chloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 348.19 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 15052914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).