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

C10H11FN4OS — CID 62883707

IUPAC3-(2-amino-4-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc(F)cc2N)n[nH]c1=O
InChIInChI=1S/C10H11FN4OS/c1-2-15-9(16)13-14-10(15)17-8-4-3-6(11)5-7(8)12/h3-5H,2,12H2,1H3,(H,13,16)
InChIKeyFRTCRHSZOHALEK-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.46
Rot. Bonds3

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

3-(2-amino-4-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62883707) has the molecular formula C10H11FN4OS and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-(2-amino-4-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-4-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62883707
Molecular FormulaC10H11FN4OS
Molecular Weight254.29 g/mol
Exact Mass254.06
IUPAC Name3-(2-amino-4-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc(F)cc2N)n[nH]c1=O
InChIInChI=1S/C10H11FN4OS/c1-2-15-9(16)13-14-10(15)17-8-4-3-6(11)5-7(8)12/h3-5H,2,12H2,1H3,(H,13,16)
InChIKeyFRTCRHSZOHALEK-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

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CID 55128756
CID 55128896
CID 55128896
CID 55128942
CID 55128942
CID 55128991
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CID 55129039
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CID 55129136
CID 55129136
CID 55129278
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CID 55129279
CID 55129279

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-4-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 62883707) is 3-(2-amino-4-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-4-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-4-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2ccc(F)cc2N)n[nH]c1=O.
What is the InChIKey of 3-(2-amino-4-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is FRTCRHSZOHALEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4OS/c1-2-15-9(16)13-14-10(15)17-8-4-3-6(11)5-7(8)12/h3-5H,2,12H2,1H3,(H,13,16).
What are the key properties of 3-(2-amino-4-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-(2-amino-4-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-4-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).