3-(2-amino-3-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C10H11FN4OS — CID 55128896

IUPAC3-(2-amino-3-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cccc(F)c2N)n[nH]c1=O
InChIInChI=1S/C10H11FN4OS/c1-2-15-9(16)13-14-10(15)17-7-5-3-4-6(11)8(7)12/h3-5H,2,12H2,1H3,(H,13,16)
InChIKeyLPSDJUOIDMXJSW-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.46
Rot. Bonds3

About 3-(2-amino-3-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-(2-amino-3-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 55128896) has the molecular formula C10H11FN4OS and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-(2-amino-3-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-3-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID55128896
Molecular FormulaC10H11FN4OS
Molecular Weight254.29 g/mol
Exact Mass254.06
IUPAC Name3-(2-amino-3-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cccc(F)c2N)n[nH]c1=O
InChIInChI=1S/C10H11FN4OS/c1-2-15-9(16)13-14-10(15)17-7-5-3-4-6(11)8(7)12/h3-5H,2,12H2,1H3,(H,13,16)
InChIKeyLPSDJUOIDMXJSW-UHFFFAOYSA-N
XLogP1.46
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

CID 55128756
CID 55128756
CID 55128942
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CID 55128991
CID 55128991
CID 55129039
CID 55129039
CID 55129136
CID 55129136
CID 55129278
CID 55129278
CID 55129279
CID 55129279
CID 62882302
CID 62882302
CID 62882307
CID 62882307
CID 62882363
CID 62882363
CID 62882474
CID 62882474
CID 62882479
CID 62882479

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-3-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 55128896) is 3-(2-amino-3-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-3-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-3-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2cccc(F)c2N)n[nH]c1=O.
What is the InChIKey of 3-(2-amino-3-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is LPSDJUOIDMXJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4OS/c1-2-15-9(16)13-14-10(15)17-7-5-3-4-6(11)8(7)12/h3-5H,2,12H2,1H3,(H,13,16).
What are the key properties of 3-(2-amino-3-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-(2-amino-3-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 254.29 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55128896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).