3,6-bis(4-chlorophenyl)-4H-1,2,4-triazin-5-one

C15H9Cl2N3O — CID 135463342

IUPAC3,6-bis(4-chlorophenyl)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C15H9Cl2N3O/c16-11-5-1-9(2-6-11)13-15(21)18-14(20-19-13)10-3-7-12(17)8-4-10/h1-8H,(H,18,20,21)
InChIKeyVIOWOTPNAJGWGQ-UHFFFAOYSA-N
MW318.16 g/mol
LogP3.81
Rot. Bonds2

About 3,6-bis(4-chlorophenyl)-4H-1,2,4-triazin-5-one

3,6-bis(4-chlorophenyl)-4H-1,2,4-triazin-5-one (PubChem CID 135463342) has the molecular formula C15H9Cl2N3O and a molecular weight of 318.16 g/mol. Its IUPAC name is 3,6-bis(4-chlorophenyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3,6-bis(4-chlorophenyl)-4H-1,2,4-triazin-5-one
PubChem CID135463342
Molecular FormulaC15H9Cl2N3O
Molecular Weight318.16 g/mol
Exact Mass317.01
IUPAC Name3,6-bis(4-chlorophenyl)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C15H9Cl2N3O/c16-11-5-1-9(2-6-11)13-15(21)18-14(20-19-13)10-3-7-12(17)8-4-10/h1-8H,(H,18,20,21)
InChIKeyVIOWOTPNAJGWGQ-UHFFFAOYSA-N
XLogP3.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-Diphenyl-1,2,4-triazin-5-ol
CID 135413064
3-(4-Chlorophenyl)-6-methyl-1,2,4-triazin-5-ol
CID 135472873
3-Phenyl-5-(4-chlorobenzyl)-1,2,4-triazine-6(1H)-one
CID 2825639
5-Butyl-2-(4-chlorophenyl)-6-methylpyrimidin-4(1H)-one
CID 135419066
2-(4-Chlorophenyl)4-hydroxy-5,6,7,8-tetrahydroquinazoline
CID 135404250
2-(4-Chlorophenyl)-4-hydroxy-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 135839356
5-(4-Chlorobenzyl)-2-phenylpyrimidin-4(3h)-one
CID 30464806
6-(4-Chlorophenyl)-1,2,4-triazin-5(4h)-one
CID 135518891
3-(2-fluorophenyl)-6-(4-fluorophenyl)-4H-1,2,4-triazin-5-one
CID 135489640
3,6-bis(4-fluorophenyl)-4H-1,2,4-triazin-5-one
CID 135498278
3-(2,4-dichlorophenyl)-6-(4-fluorophenyl)-4H-1,2,4-triazin-5-one
CID 135516292
2-(4-Chloro-3-fluorophenyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975329

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(4-chlorophenyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3,6-bis(4-chlorophenyl)-4H-1,2,4-triazin-5-one (CID 135463342) is 3,6-bis(4-chlorophenyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3,6-bis(4-chlorophenyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3,6-bis(4-chlorophenyl)-4H-1,2,4-triazin-5-one is O=c1[nH]c(-c2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 3,6-bis(4-chlorophenyl)-4H-1,2,4-triazin-5-one?
The InChIKey is VIOWOTPNAJGWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2N3O/c16-11-5-1-9(2-6-11)13-15(21)18-14(20-19-13)10-3-7-12(17)8-4-10/h1-8H,(H,18,20,21).
What are the key properties of 3,6-bis(4-chlorophenyl)-4H-1,2,4-triazin-5-one?
3,6-bis(4-chlorophenyl)-4H-1,2,4-triazin-5-one has a molecular weight of 318.16 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-chlorophenyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135463342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).