4-ethyl-3-(3-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one

C10H9FN4O3S — CID 62883950

IUPAC4-ethyl-3-(3-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cccc(F)c2[N+](=O)[O-])n[nH]c1=O
InChIInChI=1S/C10H9FN4O3S/c1-2-14-9(16)12-13-10(14)19-7-5-3-4-6(11)8(7)15(17)18/h3-5H,2H2,1H3,(H,12,16)
InChIKeySUFXVIAHXDOZGQ-UHFFFAOYSA-N
MW284.27 g/mol
LogP1.79
Rot. Bonds4

About 4-ethyl-3-(3-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one

4-ethyl-3-(3-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 62883950) has the molecular formula C10H9FN4O3S and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-ethyl-3-(3-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-(3-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID62883950
Molecular FormulaC10H9FN4O3S
Molecular Weight284.27 g/mol
Exact Mass284.04
IUPAC Name4-ethyl-3-(3-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cccc(F)c2[N+](=O)[O-])n[nH]c1=O
InChIInChI=1S/C10H9FN4O3S/c1-2-14-9(16)12-13-10(14)19-7-5-3-4-6(11)8(7)15(17)18/h3-5H,2H2,1H3,(H,12,16)
InChIKeySUFXVIAHXDOZGQ-UHFFFAOYSA-N
XLogP1.79
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 51.79
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 4-ethyl-3-(3-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-(3-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one (CID 62883950) is 4-ethyl-3-(3-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-(3-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-(3-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2cccc(F)c2[N+](=O)[O-])n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-(3-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is SUFXVIAHXDOZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O3S/c1-2-14-9(16)12-13-10(14)19-7-5-3-4-6(11)8(7)15(17)18/h3-5H,2H2,1H3,(H,12,16).
What are the key properties of 4-ethyl-3-(3-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-(3-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 284.27 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).