3,4-diethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole

C13H16FN3S — CID 6466221

IUPAC3,4-diethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCc1nnc(SCc2ccc(F)cc2)n1CC
InChIInChI=1S/C13H16FN3S/c1-3-12-15-16-13(17(12)4-2)18-9-10-5-7-11(14)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyKJZRKHSDEFVASO-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.29
Rot. Bonds5

About 3,4-diethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole

3,4-diethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 6466221) has the molecular formula C13H16FN3S and a molecular weight of 265.36 g/mol. Its IUPAC name is 3,4-diethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-diethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID6466221
Molecular FormulaC13H16FN3S
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC Name3,4-diethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCc1nnc(SCc2ccc(F)cc2)n1CC
InChIInChI=1S/C13H16FN3S/c1-3-12-15-16-13(17(12)4-2)18-9-10-5-7-11(14)8-6-10/h5-8H,3-4,9H2,1-2H3
InChIKeyKJZRKHSDEFVASO-UHFFFAOYSA-N
XLogP3.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3,4-diethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole (CID 6466221) is 3,4-diethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3,4-diethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3,4-diethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole is CCc1nnc(SCc2ccc(F)cc2)n1CC.
What is the InChIKey of 3,4-diethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is KJZRKHSDEFVASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S/c1-3-12-15-16-13(17(12)4-2)18-9-10-5-7-11(14)8-6-10/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 3,4-diethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
3,4-diethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 265.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 6466221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).