5-amino-3-prop-2-ynyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one

C13H10F3N3OS — CID 79972779

IUPAC5-amino-3-prop-2-ynyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one
SMILESC#CCN1C(=O)N=C(N)C1c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H10F3N3OS/c1-2-7-19-10(11(17)18-12(19)20)8-3-5-9(6-4-8)21-13(14,15)16/h1,3-6,10H,7H2,(H2,17,18,20)
InChIKeyUJKLOMKHUFGBCP-UHFFFAOYSA-N
MW313.30 g/mol
LogP2.77
Rot. Bonds3

About 5-amino-3-prop-2-ynyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one

5-amino-3-prop-2-ynyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one (PubChem CID 79972779) has the molecular formula C13H10F3N3OS and a molecular weight of 313.30 g/mol. Its IUPAC name is 5-amino-3-prop-2-ynyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-3-prop-2-ynyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one
PubChem CID79972779
Molecular FormulaC13H10F3N3OS
Molecular Weight313.30 g/mol
Exact Mass313.05
IUPAC Name5-amino-3-prop-2-ynyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one
SMILESC#CCN1C(=O)N=C(N)C1c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H10F3N3OS/c1-2-7-19-10(11(17)18-12(19)20)8-3-5-9(6-4-8)21-13(14,15)16/h1,3-6,10H,7H2,(H2,17,18,20)
InChIKeyUJKLOMKHUFGBCP-UHFFFAOYSA-N
XLogP2.77
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-prop-2-ynyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one?
The IUPAC name of 5-amino-3-prop-2-ynyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one (CID 79972779) is 5-amino-3-prop-2-ynyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-3-prop-2-ynyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one?
The canonical SMILES for 5-amino-3-prop-2-ynyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one is C#CCN1C(=O)N=C(N)C1c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 5-amino-3-prop-2-ynyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one?
The InChIKey is UJKLOMKHUFGBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3OS/c1-2-7-19-10(11(17)18-12(19)20)8-3-5-9(6-4-8)21-13(14,15)16/h1,3-6,10H,7H2,(H2,17,18,20).
What are the key properties of 5-amino-3-prop-2-ynyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one?
5-amino-3-prop-2-ynyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one has a molecular weight of 313.30 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-prop-2-ynyl-4-[4-(trifluoromethylsulfanyl)phenyl]-4H-imidazol-2-one is sourced from PubChem (CID 79972779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).