3-anilino-6-[(E)-2-(4-chlorophenyl)ethenyl]-4H-1,2,4-triazin-5-one

C17H13ClN4O — CID 137291922

IUPAC3-anilino-6-[(E)-2-(4-chlorophenyl)ethenyl]-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(Nc2ccccc2)nnc1/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN4O/c18-13-9-6-12(7-10-13)8-11-15-16(23)20-17(22-21-15)19-14-4-2-1-3-5-14/h1-11H,(H2,19,20,22,23)/b11-8+
InChIKeyVXEVMCLFRLFCRD-DHZHZOJOSA-N
MW324.77 g/mol
LogP3.73
Rot. Bonds4

About 3-anilino-6-[(E)-2-(4-chlorophenyl)ethenyl]-4H-1,2,4-triazin-5-one

3-anilino-6-[(E)-2-(4-chlorophenyl)ethenyl]-4H-1,2,4-triazin-5-one (PubChem CID 137291922) has the molecular formula C17H13ClN4O and a molecular weight of 324.77 g/mol. Its IUPAC name is 3-anilino-6-[(E)-2-(4-chlorophenyl)ethenyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-anilino-6-[(E)-2-(4-chlorophenyl)ethenyl]-4H-1,2,4-triazin-5-one
PubChem CID137291922
Molecular FormulaC17H13ClN4O
Molecular Weight324.77 g/mol
Exact Mass324.08
IUPAC Name3-anilino-6-[(E)-2-(4-chlorophenyl)ethenyl]-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(Nc2ccccc2)nnc1/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN4O/c18-13-9-6-12(7-10-13)8-11-15-16(23)20-17(22-21-15)19-14-4-2-1-3-5-14/h1-11H,(H2,19,20,22,23)/b11-8+
InChIKeyVXEVMCLFRLFCRD-DHZHZOJOSA-N
XLogP3.73
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
CID 137244901
3-(3,5-dichloroanilino)-6-phenyl-4H-1,2,4-triazin-5-one
CID 135561276
3-(3-chloro-4-fluoroanilino)-6-phenyl-4H-1,2,4-triazin-5-one
CID 135713736
3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one
CID 135594235
1-benzyl-6-(4-chloroanilino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
CID 29212794
2-anilino-4-tert-butyl-5-iodo-1H-pyrimidin-6-one
CID 136773780
6-benzyl-3-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135544495
3-benzylsulfanyl-6-[(E)-2-(4-fluorophenyl)ethenyl]-4H-1,2,4-triazin-5-one
CID 135524583
6-amino-2-(4-chloroanilino)-3H-quinazolin-4-one
CID 136808617
6-tert-butyl-3-(3-chloroanilino)-4H-1,2,4-triazin-5-one
CID 135468318
2-anilino-5-bromo-4-ethyl-1H-pyrimidin-6-one
CID 136951885
3-(4-aminoanilino)-6-phenyl-4H-1,2,4-triazin-5-one
CID 135882629

Frequently Asked Questions

What is the IUPAC name of 3-anilino-6-[(E)-2-(4-chlorophenyl)ethenyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-anilino-6-[(E)-2-(4-chlorophenyl)ethenyl]-4H-1,2,4-triazin-5-one (CID 137291922) is 3-anilino-6-[(E)-2-(4-chlorophenyl)ethenyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-anilino-6-[(E)-2-(4-chlorophenyl)ethenyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-anilino-6-[(E)-2-(4-chlorophenyl)ethenyl]-4H-1,2,4-triazin-5-one is O=c1[nH]c(Nc2ccccc2)nnc1/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 3-anilino-6-[(E)-2-(4-chlorophenyl)ethenyl]-4H-1,2,4-triazin-5-one?
The InChIKey is VXEVMCLFRLFCRD-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H13ClN4O/c18-13-9-6-12(7-10-13)8-11-15-16(23)20-17(22-21-15)19-14-4-2-1-3-5-14/h1-11H,(H2,19,20,22,23)/b11-8+.
What are the key properties of 3-anilino-6-[(E)-2-(4-chlorophenyl)ethenyl]-4H-1,2,4-triazin-5-one?
3-anilino-6-[(E)-2-(4-chlorophenyl)ethenyl]-4H-1,2,4-triazin-5-one has a molecular weight of 324.77 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-6-[(E)-2-(4-chlorophenyl)ethenyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 137291922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).