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

C10H9FN4O2S — CID 18168030

IUPAC5-ethyl-3-(4-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
SMILESCCc1nc(Sc2ccc(F)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C10H9FN4O2S/c1-2-9-12-10(14-13-9)18-8-4-3-6(11)5-7(8)15(16)17/h3-5H,2H2,1H3,(H,12,13,14)
InChIKeyHJLSEZAHQIHYCL-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.57
Rot. Bonds4

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

5-ethyl-3-(4-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole (PubChem CID 18168030) has the molecular formula C10H9FN4O2S and a molecular weight of 268.27 g/mol. Its IUPAC name is 5-ethyl-3-(4-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-ethyl-3-(4-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
PubChem CID18168030
Molecular FormulaC10H9FN4O2S
Molecular Weight268.27 g/mol
Exact Mass268.04
IUPAC Name5-ethyl-3-(4-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
SMILESCCc1nc(Sc2ccc(F)cc2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C10H9FN4O2S/c1-2-9-12-10(14-13-9)18-8-4-3-6(11)5-7(8)15(16)17/h3-5H,2H2,1H3,(H,12,13,14)
InChIKeyHJLSEZAHQIHYCL-UHFFFAOYSA-N
XLogP2.57
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-ethyl-3-(4-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-ethyl-3-(4-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole (CID 18168030) is 5-ethyl-3-(4-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-ethyl-3-(4-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-ethyl-3-(4-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole is CCc1nc(Sc2ccc(F)cc2[N+](=O)[O-])n[nH]1.
What is the InChIKey of 5-ethyl-3-(4-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole?
The InChIKey is HJLSEZAHQIHYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O2S/c1-2-9-12-10(14-13-9)18-8-4-3-6(11)5-7(8)15(16)17/h3-5H,2H2,1H3,(H,12,13,14).
What are the key properties of 5-ethyl-3-(4-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole?
5-ethyl-3-(4-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole has a molecular weight of 268.27 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(4-fluoro-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 18168030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).