4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine

C16H15FN4OS — CID 2089118

IUPAC4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCOc1ccc(CSc2nnc(-c3ccncc3)n2C)cc1F
InChIInChI=1S/C16H15FN4OS/c1-21-15(12-5-7-18-8-6-12)19-20-16(21)23-10-11-3-4-14(22-2)13(17)9-11/h3-9H,10H2,1-2H3
InChIKeyXAFWIKRRDBLTHA-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.32
Rot. Bonds5

About 4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine

4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 2089118) has the molecular formula C16H15FN4OS and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
PubChem CID2089118
Molecular FormulaC16H15FN4OS
Molecular Weight330.39 g/mol
Exact Mass330.10
IUPAC Name4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCOc1ccc(CSc2nnc(-c3ccncc3)n2C)cc1F
InChIInChI=1S/C16H15FN4OS/c1-21-15(12-5-7-18-8-6-12)19-20-16(21)23-10-11-3-4-14(22-2)13(17)9-11/h3-9H,10H2,1-2H3
InChIKeyXAFWIKRRDBLTHA-UHFFFAOYSA-N
XLogP3.32
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (CID 2089118) is 4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is COc1ccc(CSc2nnc(-c3ccncc3)n2C)cc1F.
What is the InChIKey of 4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is XAFWIKRRDBLTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4OS/c1-21-15(12-5-7-18-8-6-12)19-20-16(21)23-10-11-3-4-14(22-2)13(17)9-11/h3-9H,10H2,1-2H3.
What are the key properties of 4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 330.39 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 2089118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).