3-(3-fluoro-5-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C10H7FN4O4S — CID 107786190

IUPAC3-(3-fluoro-5-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H7FN4O4S/c1-14-10(12-8(16)9(17)13-14)20-7-3-5(11)2-6(4-7)15(18)19/h2-4H,1H3,(H,13,17)
InChIKeyPLTQIYSBOULVMR-UHFFFAOYSA-N
MW298.26 g/mol
LogP0.67
Rot. Bonds3

About 3-(3-fluoro-5-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-(3-fluoro-5-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107786190) has the molecular formula C10H7FN4O4S and a molecular weight of 298.26 g/mol. Its IUPAC name is 3-(3-fluoro-5-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-(3-fluoro-5-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107786190
Molecular FormulaC10H7FN4O4S
Molecular Weight298.26 g/mol
Exact Mass298.02
IUPAC Name3-(3-fluoro-5-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1Sc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H7FN4O4S/c1-14-10(12-8(16)9(17)13-14)20-7-3-5(11)2-6(4-7)15(18)19/h2-4H,1H3,(H,13,17)
InChIKeyPLTQIYSBOULVMR-UHFFFAOYSA-N
XLogP0.67
TPSA110.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 3-(3-fluoro-5-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-(3-fluoro-5-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107786190) is 3-(3-fluoro-5-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-(3-fluoro-5-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-(3-fluoro-5-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1Sc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-fluoro-5-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is PLTQIYSBOULVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN4O4S/c1-14-10(12-8(16)9(17)13-14)20-7-3-5(11)2-6(4-7)15(18)19/h2-4H,1H3,(H,13,17).
What are the key properties of 3-(3-fluoro-5-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-(3-fluoro-5-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 298.26 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107786190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).