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

C11H11N5O3S — CID 54255089

IUPAC4-amino-3-methylsulfanyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-one
SMILESCSc1nnc(Cc2ccccc2[N+](=O)[O-])c(=O)n1N
InChIInChI=1S/C11H11N5O3S/c1-20-11-14-13-8(10(17)15(11)12)6-7-4-2-3-5-9(7)16(18)19/h2-5H,6,12H2,1H3
InChIKeyQZLVPJAKMHTCEK-UHFFFAOYSA-N
MW293.31 g/mol
LogP0.57
Rot. Bonds4

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

4-amino-3-methylsulfanyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-one (PubChem CID 54255089) has the molecular formula C11H11N5O3S and a molecular weight of 293.31 g/mol. Its IUPAC name is 4-amino-3-methylsulfanyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-amino-3-methylsulfanyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-one
PubChem CID54255089
Molecular FormulaC11H11N5O3S
Molecular Weight293.31 g/mol
Exact Mass293.06
IUPAC Name4-amino-3-methylsulfanyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-one
SMILESCSc1nnc(Cc2ccccc2[N+](=O)[O-])c(=O)n1N
InChIInChI=1S/C11H11N5O3S/c1-20-11-14-13-8(10(17)15(11)12)6-7-4-2-3-5-9(7)16(18)19/h2-5H,6,12H2,1H3
InChIKeyQZLVPJAKMHTCEK-UHFFFAOYSA-N
XLogP0.57
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-3-methylsulfanyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-one?
The IUPAC name of 4-amino-3-methylsulfanyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-one (CID 54255089) is 4-amino-3-methylsulfanyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-one.
What is the SMILES notation for 4-amino-3-methylsulfanyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-one?
The canonical SMILES for 4-amino-3-methylsulfanyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-one is CSc1nnc(Cc2ccccc2[N+](=O)[O-])c(=O)n1N.
What is the InChIKey of 4-amino-3-methylsulfanyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-one?
The InChIKey is QZLVPJAKMHTCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3S/c1-20-11-14-13-8(10(17)15(11)12)6-7-4-2-3-5-9(7)16(18)19/h2-5H,6,12H2,1H3.
What are the key properties of 4-amino-3-methylsulfanyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-one?
4-amino-3-methylsulfanyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-one has a molecular weight of 293.31 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methylsulfanyl-6-[(2-nitrophenyl)methyl]-1,2,4-triazin-5-one is sourced from PubChem (CID 54255089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).