3-(2-fluoroethylsulfanyl)-4-methyl-1,2,4-triazole

C5H8FN3S — CID 130694029

IUPAC3-(2-fluoroethylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCCF
InChIInChI=1S/C5H8FN3S/c1-9-4-7-8-5(9)10-3-2-6/h4H,2-3H2,1H3
InChIKeyPTGXNCNERUWGCC-UHFFFAOYSA-N
MW161.21 g/mol
LogP0.88
Rot. Bonds3

About 3-(2-fluoroethylsulfanyl)-4-methyl-1,2,4-triazole

3-(2-fluoroethylsulfanyl)-4-methyl-1,2,4-triazole (PubChem CID 130694029) has the molecular formula C5H8FN3S and a molecular weight of 161.21 g/mol. Its IUPAC name is 3-(2-fluoroethylsulfanyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-fluoroethylsulfanyl)-4-methyl-1,2,4-triazole
PubChem CID130694029
Molecular FormulaC5H8FN3S
Molecular Weight161.21 g/mol
Exact Mass161.04
IUPAC Name3-(2-fluoroethylsulfanyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCCF
InChIInChI=1S/C5H8FN3S/c1-9-4-7-8-5(9)10-3-2-6/h4H,2-3H2,1H3
InChIKeyPTGXNCNERUWGCC-UHFFFAOYSA-N
XLogP0.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroethylsulfanyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-fluoroethylsulfanyl)-4-methyl-1,2,4-triazole (CID 130694029) is 3-(2-fluoroethylsulfanyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-fluoroethylsulfanyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-fluoroethylsulfanyl)-4-methyl-1,2,4-triazole is Cn1cnnc1SCCF.
What is the InChIKey of 3-(2-fluoroethylsulfanyl)-4-methyl-1,2,4-triazole?
The InChIKey is PTGXNCNERUWGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FN3S/c1-9-4-7-8-5(9)10-3-2-6/h4H,2-3H2,1H3.
What are the key properties of 3-(2-fluoroethylsulfanyl)-4-methyl-1,2,4-triazole?
3-(2-fluoroethylsulfanyl)-4-methyl-1,2,4-triazole has a molecular weight of 161.21 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroethylsulfanyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 130694029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).