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

C11H13FN4OS — CID 62884762

IUPAC3-(2-amino-4-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2ccc(F)cc2N)n[nH]c1=O
InChIInChI=1S/C11H13FN4OS/c1-2-5-16-10(17)14-15-11(16)18-9-4-3-7(12)6-8(9)13/h3-4,6H,2,5,13H2,1H3,(H,14,17)
InChIKeyKQSCLXCPKHYDRJ-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.85
Rot. Bonds4

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

3-(2-amino-4-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 62884762) has the molecular formula C11H13FN4OS and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-(2-amino-4-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-4-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID62884762
Molecular FormulaC11H13FN4OS
Molecular Weight268.32 g/mol
Exact Mass268.08
IUPAC Name3-(2-amino-4-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2ccc(F)cc2N)n[nH]c1=O
InChIInChI=1S/C11H13FN4OS/c1-2-5-16-10(17)14-15-11(16)18-9-4-3-7(12)6-8(9)13/h3-4,6H,2,5,13H2,1H3,(H,14,17)
InChIKeyKQSCLXCPKHYDRJ-UHFFFAOYSA-N
XLogP1.85
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.85
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-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-4-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 62884762) is 3-(2-amino-4-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-4-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-4-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2ccc(F)cc2N)n[nH]c1=O.
What is the InChIKey of 3-(2-amino-4-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is KQSCLXCPKHYDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4OS/c1-2-5-16-10(17)14-15-11(16)18-9-4-3-7(12)6-8(9)13/h3-4,6H,2,5,13H2,1H3,(H,14,17).
What are the key properties of 3-(2-amino-4-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-(2-amino-4-fluorophenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 268.32 g/mol, XLogP of 1.85, 4 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-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62884762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).