3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one

C12H10ClN3O2S — CID 135466662

IUPAC3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCC(=O)c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C12H10ClN3O2S/c1-7-11(18)14-12(16-15-7)19-6-10(17)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,14,16,18)
InChIKeyMTTAICNUQCRPFT-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.10
Rot. Bonds4

About 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one

3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135466662) has the molecular formula C12H10ClN3O2S and a molecular weight of 295.75 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135466662
Molecular FormulaC12H10ClN3O2S
Molecular Weight295.75 g/mol
Exact Mass295.02
IUPAC Name3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCC(=O)c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C12H10ClN3O2S/c1-7-11(18)14-12(16-15-7)19-6-10(17)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,14,16,18)
InChIKeyMTTAICNUQCRPFT-UHFFFAOYSA-N
XLogP2.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one (CID 135466662) is 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(SCC(=O)c2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is MTTAICNUQCRPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2S/c1-7-11(18)14-12(16-15-7)19-6-10(17)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3,(H,14,16,18).
What are the key properties of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one?
3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 295.75 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135466662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).