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

C10H10ClFN4OS — CID 66079087

IUPAC3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cc(F)c(Cl)cc2N)n[nH]c1=O
InChIInChI=1S/C10H10ClFN4OS/c1-2-16-9(17)14-15-10(16)18-8-4-6(12)5(11)3-7(8)13/h3-4H,2,13H2,1H3,(H,14,17)
InChIKeyQESFTXMAGWDCLY-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.12
Rot. Bonds3

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

3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 66079087) has the molecular formula C10H10ClFN4OS and a molecular weight of 288.74 g/mol. Its IUPAC name is 3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID66079087
Molecular FormulaC10H10ClFN4OS
Molecular Weight288.74 g/mol
Exact Mass288.02
IUPAC Name3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2cc(F)c(Cl)cc2N)n[nH]c1=O
InChIInChI=1S/C10H10ClFN4OS/c1-2-16-9(17)14-15-10(16)18-8-4-6(12)5(11)3-7(8)13/h3-4H,2,13H2,1H3,(H,14,17)
InChIKeyQESFTXMAGWDCLY-UHFFFAOYSA-N
XLogP2.12
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 66079087) is 3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2cc(F)c(Cl)cc2N)n[nH]c1=O.
What is the InChIKey of 3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is QESFTXMAGWDCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN4OS/c1-2-16-9(17)14-15-10(16)18-8-4-6(12)5(11)3-7(8)13/h3-4H,2,13H2,1H3,(H,14,17).
What are the key properties of 3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-(2-amino-4-chloro-5-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 288.74 g/mol, XLogP of 2.12, 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-chloro-5-fluorophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 66079087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).