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

C12H11N5O4S — CID 7424840

IUPAC4-amino-6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one
SMILESCc1nnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n(N)c1=O
InChIInChI=1S/C12H11N5O4S/c1-7-11(19)16(13)12(15-14-7)22-6-10(18)8-2-4-9(5-3-8)17(20)21/h2-5H,6,13H2,1H3
InChIKeyYRJXRMGEWISJAF-UHFFFAOYSA-N
MW321.32 g/mol
LogP0.54
Rot. Bonds5

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

4-amino-6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one (PubChem CID 7424840) has the molecular formula C12H11N5O4S and a molecular weight of 321.32 g/mol. Its IUPAC name is 4-amino-6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one
PubChem CID7424840
Molecular FormulaC12H11N5O4S
Molecular Weight321.32 g/mol
Exact Mass321.05
IUPAC Name4-amino-6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one
SMILESCc1nnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n(N)c1=O
InChIInChI=1S/C12H11N5O4S/c1-7-11(19)16(13)12(15-14-7)22-6-10(18)8-2-4-9(5-3-8)17(20)21/h2-5H,6,13H2,1H3
InChIKeyYRJXRMGEWISJAF-UHFFFAOYSA-N
XLogP0.54
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-amino-6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one (CID 7424840) is 4-amino-6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one is Cc1nnc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n(N)c1=O.
What is the InChIKey of 4-amino-6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one?
The InChIKey is YRJXRMGEWISJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O4S/c1-7-11(19)16(13)12(15-14-7)22-6-10(18)8-2-4-9(5-3-8)17(20)21/h2-5H,6,13H2,1H3.
What are the key properties of 4-amino-6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one?
4-amino-6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one has a molecular weight of 321.32 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-methyl-3-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 7424840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).