4-[4-(4-fluorophenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine

C21H16FN5O2S — CID 24518969

IUPAC4-[4-(4-fluorophenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCC(Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16FN5O2S/c1-14(16-3-2-4-19(13-16)27(28)29)30-21-25-24-20(15-9-11-23-12-10-15)26(21)18-7-5-17(22)6-8-18/h2-14H,1H3
InChIKeyFITXUSNKDDYJMI-UHFFFAOYSA-N
MW421.46 g/mol
LogP5.23
Rot. Bonds6

About 4-[4-(4-fluorophenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine

4-[4-(4-fluorophenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 24518969) has the molecular formula C21H16FN5O2S and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID24518969
Molecular FormulaC21H16FN5O2S
Molecular Weight421.46 g/mol
Exact Mass421.10
IUPAC Name4-[4-(4-fluorophenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCC(Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16FN5O2S/c1-14(16-3-2-4-19(13-16)27(28)29)30-21-25-24-20(15-9-11-23-12-10-15)26(21)18-7-5-17(22)6-8-18/h2-14H,1H3
InChIKeyFITXUSNKDDYJMI-UHFFFAOYSA-N
XLogP5.23
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-(4-fluorophenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-(4-fluorophenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 24518969) is 4-[4-(4-fluorophenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-(4-fluorophenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-(4-fluorophenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine is CC(Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(4-fluorophenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is FITXUSNKDDYJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2S/c1-14(16-3-2-4-19(13-16)27(28)29)30-21-25-24-20(15-9-11-23-12-10-15)26(21)18-7-5-17(22)6-8-18/h2-14H,1H3.
What are the key properties of 4-[4-(4-fluorophenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
4-[4-(4-fluorophenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 421.46 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 24518969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).