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

Name: 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₂H₁₀ClN₃O₂S — CID 135466662

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID	135466662
Molecular Formula	C₁₂H₁₀ClN₃O₂S
Molecular Weight	295.75 g/mol
Exact Mass	295.02
IUPAC Name	3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4H-1,2,4-triazin-5-one
SMILES	Cc1nnc(SCC(=O)c2ccc(Cl)cc2)[nH]c1=O
InChI	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)
InChIKey	MTTAICNUQCRPFT-UHFFFAOYSA-N
XLogP	2.10
TPSA	75.71 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	19
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	295.75
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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).

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Sources

PubChem CID 135466662 — identifiers, structure, computed properties (public domain)

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