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

C16H10Cl3N3O2 — CID 15052913

IUPAC2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2cc(Cl)c(Cc3ccc(Cl)cc3)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C16H10Cl3N3O2/c17-10-3-1-9(2-4-10)5-12-13(18)6-11(7-14(12)19)22-16(24)21-15(23)8-20-22/h1-4,6-8H,5H2,(H,21,23,24)
InChIKeyOKYBVAJQBYWJHL-UHFFFAOYSA-N
MW382.63 g/mol
LogP3.47
Rot. Bonds3

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

2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 15052913) has the molecular formula C16H10Cl3N3O2 and a molecular weight of 382.63 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID15052913
Molecular FormulaC16H10Cl3N3O2
Molecular Weight382.63 g/mol
Exact Mass380.98
IUPAC Name2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2cc(Cl)c(Cc3ccc(Cl)cc3)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C16H10Cl3N3O2/c17-10-3-1-9(2-4-10)5-12-13(18)6-11(7-14(12)19)22-16(24)21-15(23)8-20-22/h1-4,6-8H,5H2,(H,21,23,24)
InChIKeyOKYBVAJQBYWJHL-UHFFFAOYSA-N
XLogP3.47
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.63
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione (CID 15052913) is 2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione is O=c1cnn(-c2cc(Cl)c(Cc3ccc(Cl)cc3)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is OKYBVAJQBYWJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3N3O2/c17-10-3-1-9(2-4-10)5-12-13(18)6-11(7-14(12)19)22-16(24)21-15(23)8-20-22/h1-4,6-8H,5H2,(H,21,23,24).
What are the key properties of 2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 382.63 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(4-chlorophenyl)methyl]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 15052913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).