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

C12H10ClN3O3S — CID 107786286

IUPAC3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClN3O3S/c1-16-12(14-10(18)11(19)15-16)20-6-9(17)7-2-4-8(13)5-3-7/h2-5H,6H2,1H3,(H,15,19)
InChIKeyRYVDPVLDZLMTSV-UHFFFAOYSA-N
MW311.75 g/mol
LogP1.10
Rot. Bonds4

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

3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786286) has the molecular formula C12H10ClN3O3S and a molecular weight of 311.75 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786286
Molecular FormulaC12H10ClN3O3S
Molecular Weight311.75 g/mol
Exact Mass311.01
IUPAC Name3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClN3O3S/c1-16-12(14-10(18)11(19)15-16)20-6-9(17)7-2-4-8(13)5-3-7/h2-5H,6H2,1H3,(H,15,19)
InChIKeyRYVDPVLDZLMTSV-UHFFFAOYSA-N
XLogP1.10
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786286) is 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is RYVDPVLDZLMTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3S/c1-16-12(14-10(18)11(19)15-16)20-6-9(17)7-2-4-8(13)5-3-7/h2-5H,6H2,1H3,(H,15,19).
What are the key properties of 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 311.75 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).