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

C15H13FN4S — CID 936160

IUPAC4-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCc2cccc(F)c2)nnc1-c1ccncc1
InChIInChI=1S/C15H13FN4S/c1-20-14(12-5-7-17-8-6-12)18-19-15(20)21-10-11-3-2-4-13(16)9-11/h2-9H,10H2,1H3
InChIKeyIDJKSPUTFSBCLR-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.31
Rot. Bonds4

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

4-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 936160) has the molecular formula C15H13FN4S and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
PubChem CID936160
Molecular FormulaC15H13FN4S
Molecular Weight300.36 g/mol
Exact Mass300.08
IUPAC Name4-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
SMILESCn1c(SCc2cccc(F)c2)nnc1-c1ccncc1
InChIInChI=1S/C15H13FN4S/c1-20-14(12-5-7-17-8-6-12)18-19-15(20)21-10-11-3-2-4-13(16)9-11/h2-9H,10H2,1H3
InChIKeyIDJKSPUTFSBCLR-UHFFFAOYSA-N
XLogP3.31
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine (CID 936160) is 4-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is Cn1c(SCc2cccc(F)c2)nnc1-c1ccncc1.
What is the InChIKey of 4-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is IDJKSPUTFSBCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4S/c1-20-14(12-5-7-17-8-6-12)18-19-15(20)21-10-11-3-2-4-13(16)9-11/h2-9H,10H2,1H3.
What are the key properties of 4-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine?
4-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 300.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 936160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).