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

C12H15FN4OS — CID 62882858

IUPAC3-[(2-amino-5-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCc2cc(F)ccc2N)n[nH]c1=O
InChIInChI=1S/C12H15FN4OS/c1-7(2)17-11(18)15-16-12(17)19-6-8-5-9(13)3-4-10(8)14/h3-5,7H,6,14H2,1-2H3,(H,15,18)
InChIKeyHBHWXSOGFOFBQD-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.17
Rot. Bonds4

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

3-[(2-amino-5-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 62882858) has the molecular formula C12H15FN4OS and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[(2-amino-5-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2-amino-5-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID62882858
Molecular FormulaC12H15FN4OS
Molecular Weight282.34 g/mol
Exact Mass282.10
IUPAC Name3-[(2-amino-5-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCc2cc(F)ccc2N)n[nH]c1=O
InChIInChI=1S/C12H15FN4OS/c1-7(2)17-11(18)15-16-12(17)19-6-8-5-9(13)3-4-10(8)14/h3-5,7H,6,14H2,1-2H3,(H,15,18)
InChIKeyHBHWXSOGFOFBQD-UHFFFAOYSA-N
XLogP2.17
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.17
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-5-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2-amino-5-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 62882858) is 3-[(2-amino-5-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2-amino-5-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2-amino-5-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(SCc2cc(F)ccc2N)n[nH]c1=O.
What is the InChIKey of 3-[(2-amino-5-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is HBHWXSOGFOFBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4OS/c1-7(2)17-11(18)15-16-12(17)19-6-8-5-9(13)3-4-10(8)14/h3-5,7H,6,14H2,1-2H3,(H,15,18).
What are the key properties of 3-[(2-amino-5-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[(2-amino-5-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 282.34 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).