phenyl 3-(2-fluoroethylsulfanyl)-4-methyl-5-oxo-1,2,4-triazole-1-carboxylate

C12H12FN3O3S — CID 22123548

IUPACphenyl 3-(2-fluoroethylsulfanyl)-4-methyl-5-oxo-1,2,4-triazole-1-carboxylate
SMILESCn1c(SCCF)nn(C(=O)Oc2ccccc2)c1=O
InChIInChI=1S/C12H12FN3O3S/c1-15-10(20-8-7-13)14-16(11(15)17)12(18)19-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyLESVGYFNTJWHPB-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.69
Rot. Bonds4

About phenyl 3-(2-fluoroethylsulfanyl)-4-methyl-5-oxo-1,2,4-triazole-1-carboxylate

phenyl 3-(2-fluoroethylsulfanyl)-4-methyl-5-oxo-1,2,4-triazole-1-carboxylate (PubChem CID 22123548) has the molecular formula C12H12FN3O3S and a molecular weight of 297.31 g/mol. Its IUPAC name is phenyl 3-(2-fluoroethylsulfanyl)-4-methyl-5-oxo-1,2,4-triazole-1-carboxylate.

Molecular Properties

Compound Namephenyl 3-(2-fluoroethylsulfanyl)-4-methyl-5-oxo-1,2,4-triazole-1-carboxylate
PubChem CID22123548
Molecular FormulaC12H12FN3O3S
Molecular Weight297.31 g/mol
Exact Mass297.06
IUPAC Namephenyl 3-(2-fluoroethylsulfanyl)-4-methyl-5-oxo-1,2,4-triazole-1-carboxylate
SMILESCn1c(SCCF)nn(C(=O)Oc2ccccc2)c1=O
InChIInChI=1S/C12H12FN3O3S/c1-15-10(20-8-7-13)14-16(11(15)17)12(18)19-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyLESVGYFNTJWHPB-UHFFFAOYSA-N
XLogP1.69
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-(2-fluoroethylsulfanyl)-4-methyl-5-oxo-1,2,4-triazole-1-carboxylate?
The IUPAC name of phenyl 3-(2-fluoroethylsulfanyl)-4-methyl-5-oxo-1,2,4-triazole-1-carboxylate (CID 22123548) is phenyl 3-(2-fluoroethylsulfanyl)-4-methyl-5-oxo-1,2,4-triazole-1-carboxylate.
What is the SMILES notation for phenyl 3-(2-fluoroethylsulfanyl)-4-methyl-5-oxo-1,2,4-triazole-1-carboxylate?
The canonical SMILES for phenyl 3-(2-fluoroethylsulfanyl)-4-methyl-5-oxo-1,2,4-triazole-1-carboxylate is Cn1c(SCCF)nn(C(=O)Oc2ccccc2)c1=O.
What is the InChIKey of phenyl 3-(2-fluoroethylsulfanyl)-4-methyl-5-oxo-1,2,4-triazole-1-carboxylate?
The InChIKey is LESVGYFNTJWHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3S/c1-15-10(20-8-7-13)14-16(11(15)17)12(18)19-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of phenyl 3-(2-fluoroethylsulfanyl)-4-methyl-5-oxo-1,2,4-triazole-1-carboxylate?
phenyl 3-(2-fluoroethylsulfanyl)-4-methyl-5-oxo-1,2,4-triazole-1-carboxylate has a molecular weight of 297.31 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-(2-fluoroethylsulfanyl)-4-methyl-5-oxo-1,2,4-triazole-1-carboxylate is sourced from PubChem (CID 22123548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).