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

C16H15FN4S — CID 933308

IUPAC3-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCCn1c(SCc2cccc(F)c2)nnc1-c1cccnc1
InChIInChI=1S/C16H15FN4S/c1-2-21-15(13-6-4-8-18-10-13)19-20-16(21)22-11-12-5-3-7-14(17)9-12/h3-10H,2,11H2,1H3
InChIKeyNXMHWZYNXMPBJK-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.79
Rot. Bonds5

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

3-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 933308) has the molecular formula C16H15FN4S and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID933308
Molecular FormulaC16H15FN4S
Molecular Weight314.39 g/mol
Exact Mass314.10
IUPAC Name3-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
SMILESCCn1c(SCc2cccc(F)c2)nnc1-c1cccnc1
InChIInChI=1S/C16H15FN4S/c1-2-21-15(13-6-4-8-18-10-13)19-20-16(21)22-11-12-5-3-7-14(17)9-12/h3-10H,2,11H2,1H3
InChIKeyNXMHWZYNXMPBJK-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 3-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine (CID 933308) is 3-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is CCn1c(SCc2cccc(F)c2)nnc1-c1cccnc1.
What is the InChIKey of 3-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is NXMHWZYNXMPBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4S/c1-2-21-15(13-6-4-8-18-10-13)19-20-16(21)22-11-12-5-3-7-14(17)9-12/h3-10H,2,11H2,1H3.
What are the key properties of 3-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine?
3-[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 3-[4-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 933308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).