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

C12H10N4O4S — CID 135443241

IUPAC6-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)[nH]c1=O
InChIInChI=1S/C12H10N4O4S/c1-7-11(18)13-12(15-14-7)21-6-10(17)8-3-2-4-9(5-8)16(19)20/h2-5H,6H2,1H3,(H,13,15,18)
InChIKeyYWGHTFKXODEPRH-UHFFFAOYSA-N
MW306.30 g/mol
LogP1.36
Rot. Bonds5

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

6-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135443241) has the molecular formula C12H10N4O4S and a molecular weight of 306.30 g/mol. Its IUPAC name is 6-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135443241
Molecular FormulaC12H10N4O4S
Molecular Weight306.30 g/mol
Exact Mass306.04
IUPAC Name6-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)[nH]c1=O
InChIInChI=1S/C12H10N4O4S/c1-7-11(18)13-12(15-14-7)21-6-10(17)8-3-2-4-9(5-8)16(19)20/h2-5H,6H2,1H3,(H,13,15,18)
InChIKeyYWGHTFKXODEPRH-UHFFFAOYSA-N
XLogP1.36
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one (CID 135443241) is 6-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one is Cc1nnc(SCC(=O)c2cccc([N+](=O)[O-])c2)[nH]c1=O.
What is the InChIKey of 6-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is YWGHTFKXODEPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4S/c1-7-11(18)13-12(15-14-7)21-6-10(17)8-3-2-4-9(5-8)16(19)20/h2-5H,6H2,1H3,(H,13,15,18).
What are the key properties of 6-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one?
6-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 306.30 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135443241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).