4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine

C16H15FN4S — CID 931757

IUPAC4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCCn1c(SCc2cccc(F)c2)nnc1-c1ccncc1
InChIInChI=1S/C16H15FN4S/c1-2-21-15(13-6-8-18-9-7-13)19-20-16(21)22-11-12-4-3-5-14(17)10-12/h3-10H,2,11H2,1H3
InChIKeyJFJRAEDSEOVVGQ-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.79
Rot. Bonds5

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

4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 931757) has the molecular formula C16H15FN4S and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID931757
Molecular FormulaC16H15FN4S
Molecular Weight314.39 g/mol
Exact Mass314.10
IUPAC Name4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCCn1c(SCc2cccc(F)c2)nnc1-c1ccncc1
InChIInChI=1S/C16H15FN4S/c1-2-21-15(13-6-8-18-9-7-13)19-20-16(21)22-11-12-4-3-5-14(17)10-12/h3-10H,2,11H2,1H3
InChIKeyJFJRAEDSEOVVGQ-UHFFFAOYSA-N
XLogP3.79
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 931757) is 4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is CCn1c(SCc2cccc(F)c2)nnc1-c1ccncc1.
What is the InChIKey of 4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is JFJRAEDSEOVVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4S/c1-2-21-15(13-6-8-18-9-7-13)19-20-16(21)22-11-12-4-3-5-14(17)10-12/h3-10H,2,11H2,1H3.
What are the key properties of 4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 314.39 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 931757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).