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

C11H10N4O3S — CID 86261587

IUPAC6-methyl-3-[(3-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2cccc([N+](=O)[O-])c2)[nH]c1=O
InChIInChI=1S/C11H10N4O3S/c1-7-10(16)12-11(14-13-7)19-6-8-3-2-4-9(5-8)15(17)18/h2-5H,6H2,1H3,(H,12,14,16)
InChIKeyYFRYTNIDPHCTGM-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.67
Rot. Bonds4

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

6-methyl-3-[(3-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (PubChem CID 86261587) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is 6-methyl-3-[(3-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-[(3-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
PubChem CID86261587
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC Name6-methyl-3-[(3-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2cccc([N+](=O)[O-])c2)[nH]c1=O
InChIInChI=1S/C11H10N4O3S/c1-7-10(16)12-11(14-13-7)19-6-8-3-2-4-9(5-8)15(17)18/h2-5H,6H2,1H3,(H,12,14,16)
InChIKeyYFRYTNIDPHCTGM-UHFFFAOYSA-N
XLogP1.67
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-[(3-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (CID 86261587) is 6-methyl-3-[(3-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-[(3-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-[(3-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is Cc1nnc(SCc2cccc([N+](=O)[O-])c2)[nH]c1=O.
What is the InChIKey of 6-methyl-3-[(3-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The InChIKey is YFRYTNIDPHCTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S/c1-7-10(16)12-11(14-13-7)19-6-8-3-2-4-9(5-8)15(17)18/h2-5H,6H2,1H3,(H,12,14,16).
What are the key properties of 6-methyl-3-[(3-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
6-methyl-3-[(3-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one has a molecular weight of 278.29 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(3-nitrophenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 86261587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).