3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

C13H14FN3O3S — CID 62882013

IUPAC3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCc2cc(F)cc(C(C)=O)c2O)n[nH]c1=O
InChIInChI=1S/C13H14FN3O3S/c1-3-17-12(20)15-16-13(17)21-6-8-4-9(14)5-10(7(2)18)11(8)19/h4-5,19H,3,6H2,1-2H3,(H,15,20)
InChIKeyIHPVWIXEEMSGAW-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.93
Rot. Bonds5

About 3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one

3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62882013) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62882013
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC Name3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCc2cc(F)cc(C(C)=O)c2O)n[nH]c1=O
InChIInChI=1S/C13H14FN3O3S/c1-3-17-12(20)15-16-13(17)21-6-8-4-9(14)5-10(7(2)18)11(8)19/h4-5,19H,3,6H2,1-2H3,(H,15,20)
InChIKeyIHPVWIXEEMSGAW-UHFFFAOYSA-N
XLogP1.93
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 62882013) is 3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SCc2cc(F)cc(C(C)=O)c2O)n[nH]c1=O.
What is the InChIKey of 3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is IHPVWIXEEMSGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c1-3-17-12(20)15-16-13(17)21-6-8-4-9(14)5-10(7(2)18)11(8)19/h4-5,19H,3,6H2,1-2H3,(H,15,20).
What are the key properties of 3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 311.34 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetyl-5-fluoro-2-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).