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

C11H13FN4OS — CID 62883374

IUPAC3-(4-amino-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2ccc(N)cc2F)n[nH]c1=O
InChIInChI=1S/C11H13FN4OS/c1-6(2)16-10(17)14-15-11(16)18-9-4-3-7(13)5-8(9)12/h3-6H,13H2,1-2H3,(H,14,17)
InChIKeyHUUSCPQDUGCJNF-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.02
Rot. Bonds3

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

3-(4-amino-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 62883374) has the molecular formula C11H13FN4OS and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-(4-amino-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-amino-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID62883374
Molecular FormulaC11H13FN4OS
Molecular Weight268.32 g/mol
Exact Mass268.08
IUPAC Name3-(4-amino-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2ccc(N)cc2F)n[nH]c1=O
InChIInChI=1S/C11H13FN4OS/c1-6(2)16-10(17)14-15-11(16)18-9-4-3-7(13)5-8(9)12/h3-6H,13H2,1-2H3,(H,14,17)
InChIKeyHUUSCPQDUGCJNF-UHFFFAOYSA-N
XLogP2.02
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.02
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-(4-amino-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-amino-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 62883374) is 3-(4-amino-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-amino-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-amino-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(Sc2ccc(N)cc2F)n[nH]c1=O.
What is the InChIKey of 3-(4-amino-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is HUUSCPQDUGCJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4OS/c1-6(2)16-10(17)14-15-11(16)18-9-4-3-7(13)5-8(9)12/h3-6H,13H2,1-2H3,(H,14,17).
What are the key properties of 3-(4-amino-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(4-amino-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 268.32 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62883374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).