3-(3,5-dichloroanilino)-6-phenyl-4H-1,2,4-triazin-5-one

C15H10Cl2N4O — CID 135561276

IUPAC3-(3,5-dichloroanilino)-6-phenyl-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccccc1
InChIInChI=1S/C15H10Cl2N4O/c16-10-6-11(17)8-12(7-10)18-15-19-14(22)13(20-21-15)9-4-2-1-3-5-9/h1-8H,(H2,18,19,21,22)
InChIKeyMSZZYWZLANXRSJ-UHFFFAOYSA-N
MW333.18 g/mol
LogP3.88
Rot. Bonds3

About 3-(3,5-dichloroanilino)-6-phenyl-4H-1,2,4-triazin-5-one

3-(3,5-dichloroanilino)-6-phenyl-4H-1,2,4-triazin-5-one (PubChem CID 135561276) has the molecular formula C15H10Cl2N4O and a molecular weight of 333.18 g/mol. Its IUPAC name is 3-(3,5-dichloroanilino)-6-phenyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(3,5-dichloroanilino)-6-phenyl-4H-1,2,4-triazin-5-one
PubChem CID135561276
Molecular FormulaC15H10Cl2N4O
Molecular Weight333.18 g/mol
Exact Mass332.02
IUPAC Name3-(3,5-dichloroanilino)-6-phenyl-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccccc1
InChIInChI=1S/C15H10Cl2N4O/c16-10-6-11(17)8-12(7-10)18-15-19-14(22)13(20-21-15)9-4-2-1-3-5-9/h1-8H,(H2,18,19,21,22)
InChIKeyMSZZYWZLANXRSJ-UHFFFAOYSA-N
XLogP3.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloroanilino)-6-phenyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(3,5-dichloroanilino)-6-phenyl-4H-1,2,4-triazin-5-one (CID 135561276) is 3-(3,5-dichloroanilino)-6-phenyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(3,5-dichloroanilino)-6-phenyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(3,5-dichloroanilino)-6-phenyl-4H-1,2,4-triazin-5-one is O=c1[nH]c(Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccccc1.
What is the InChIKey of 3-(3,5-dichloroanilino)-6-phenyl-4H-1,2,4-triazin-5-one?
The InChIKey is MSZZYWZLANXRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N4O/c16-10-6-11(17)8-12(7-10)18-15-19-14(22)13(20-21-15)9-4-2-1-3-5-9/h1-8H,(H2,18,19,21,22).
What are the key properties of 3-(3,5-dichloroanilino)-6-phenyl-4H-1,2,4-triazin-5-one?
3-(3,5-dichloroanilino)-6-phenyl-4H-1,2,4-triazin-5-one has a molecular weight of 333.18 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloroanilino)-6-phenyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135561276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).