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

C12H10ClN3OS — CID 137244901

IUPAC6-[2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCSc1nnc(C=Cc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C12H10ClN3OS/c1-18-12-14-11(17)10(15-16-12)7-4-8-2-5-9(13)6-3-8/h2-7H,1H3,(H,14,16,17)
InChIKeyKOHMFIAVJJJHRL-UHFFFAOYSA-N
MW279.75 g/mol
LogP2.71
Rot. Bonds3

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

6-[2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 137244901) has the molecular formula C12H10ClN3OS and a molecular weight of 279.75 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID137244901
Molecular FormulaC12H10ClN3OS
Molecular Weight279.75 g/mol
Exact Mass279.02
IUPAC Name6-[2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCSc1nnc(C=Cc2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C12H10ClN3OS/c1-18-12-14-11(17)10(15-16-12)7-4-8-2-5-9(13)6-3-8/h2-7H,1H3,(H,14,16,17)
InChIKeyKOHMFIAVJJJHRL-UHFFFAOYSA-N
XLogP2.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-anilino-6-[(E)-2-(4-chlorophenyl)ethenyl]-4H-1,2,4-triazin-5-one
CID 137291922
3-benzylsulfanyl-6-[(E)-2-(4-fluorophenyl)ethenyl]-4H-1,2,4-triazin-5-one
CID 135524583
6-[(E)-2-(4-methylphenyl)ethenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 13163384
1-chloro-4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]benzene
CID 20730510
2,4,6-tris[(E)-2-(4-chlorophenyl)ethenyl]-1,3,5-triazine
CID 6434075
3,6-bis[(4-chlorophenyl)methylidene]piperazine-2,5-dione
CID 3830190
(Z)-3-(4-chlorophenyl)prop-2-enamide
CID 25021411
4-[2-(4-chlorophenyl)ethenyl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 135530342
5-[2-(4-chlorophenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one
CID 69481262
N-(4-amino-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-4-chlorobenzamide
CID 135700902
1-chloro-4-[(E)-3-methylsulfanylprop-1-enyl]benzene
CID 131234815
3-[2-(4-fluorophenyl)ethenyl]-1H-quinoxalin-2-one
CID 2975704

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one (CID 137244901) is 6-[2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one is CSc1nnc(C=Cc2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of 6-[2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is KOHMFIAVJJJHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3OS/c1-18-12-14-11(17)10(15-16-12)7-4-8-2-5-9(13)6-3-8/h2-7H,1H3,(H,14,16,17).
What are the key properties of 6-[2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
6-[2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 279.75 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)ethenyl]-3-methylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 137244901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).