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

C11H13FN4OS — CID 62882307

IUPAC3-(2-amino-4-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2ccc(F)cc2N)n[nH]c1=O
InChIInChI=1S/C11H13FN4OS/c1-6(2)16-10(17)14-15-11(16)18-9-4-3-7(12)5-8(9)13/h3-6H,13H2,1-2H3,(H,14,17)
InChIKeyWOVWUAMQMAFBDB-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.02
Rot. Bonds3

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

3-(2-amino-4-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 62882307) 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-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-amino-4-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID62882307
Molecular FormulaC11H13FN4OS
Molecular Weight268.32 g/mol
Exact Mass268.08
IUPAC Name3-(2-amino-4-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2ccc(F)cc2N)n[nH]c1=O
InChIInChI=1S/C11H13FN4OS/c1-6(2)16-10(17)14-15-11(16)18-9-4-3-7(12)5-8(9)13/h3-6H,13H2,1-2H3,(H,14,17)
InChIKeyWOVWUAMQMAFBDB-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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Related Compounds

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CID 55128756
CID 55128756
CID 55128896
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CID 55128942
CID 55128942
CID 55128991
CID 55128991
CID 55129039
CID 55129039
CID 55129136
CID 55129136
CID 55129278
CID 55129278
CID 55129279
CID 55129279
CID 55201731
CID 55201731
CID 62882118
CID 62882118

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-amino-4-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 62882307) is 3-(2-amino-4-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-amino-4-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-amino-4-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(Sc2ccc(F)cc2N)n[nH]c1=O.
What is the InChIKey of 3-(2-amino-4-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is WOVWUAMQMAFBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4OS/c1-6(2)16-10(17)14-15-11(16)18-9-4-3-7(12)5-8(9)13/h3-6H,13H2,1-2H3,(H,14,17).
What are the key properties of 3-(2-amino-4-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(2-amino-4-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-(2-amino-4-fluorophenyl)sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).