1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(triazol-1-yl)phenyl]imidazol-2-one

C21H17F2N5O2 — CID 101073291

IUPAC1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(triazol-1-yl)phenyl]imidazol-2-one
SMILESC[C@@H](n1ccn(-c2ccc(-n3ccnn3)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C21H17F2N5O2/c1-14(21(13-30-21)18-7-2-15(22)12-19(18)23)26-10-11-27(20(26)29)16-3-5-17(6-4-16)28-9-8-24-25-28/h2-12,14H,13H2,1H3/t14-,21-/m1/s1
InChIKeyZPYVOKTYXPYVIG-SPLOXXLWSA-N
MW409.40 g/mol
LogP2.98
Rot. Bonds5

About 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(triazol-1-yl)phenyl]imidazol-2-one

1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(triazol-1-yl)phenyl]imidazol-2-one (PubChem CID 101073291) has the molecular formula C21H17F2N5O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(triazol-1-yl)phenyl]imidazol-2-one.

Molecular Properties

Compound Name1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(triazol-1-yl)phenyl]imidazol-2-one
PubChem CID101073291
Molecular FormulaC21H17F2N5O2
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(triazol-1-yl)phenyl]imidazol-2-one
SMILESC[C@@H](n1ccn(-c2ccc(-n3ccnn3)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C21H17F2N5O2/c1-14(21(13-30-21)18-7-2-15(22)12-19(18)23)26-10-11-27(20(26)29)16-3-5-17(6-4-16)28-9-8-24-25-28/h2-12,14H,13H2,1H3/t14-,21-/m1/s1
InChIKeyZPYVOKTYXPYVIG-SPLOXXLWSA-N
XLogP2.98
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(triazol-1-yl)phenyl]imidazol-2-one?
The IUPAC name of 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(triazol-1-yl)phenyl]imidazol-2-one (CID 101073291) is 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(triazol-1-yl)phenyl]imidazol-2-one.
What is the SMILES notation for 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(triazol-1-yl)phenyl]imidazol-2-one?
The canonical SMILES for 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(triazol-1-yl)phenyl]imidazol-2-one is C[C@@H](n1ccn(-c2ccc(-n3ccnn3)cc2)c1=O)[C@@]1(c2ccc(F)cc2F)CO1.
What is the InChIKey of 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(triazol-1-yl)phenyl]imidazol-2-one?
The InChIKey is ZPYVOKTYXPYVIG-SPLOXXLWSA-N. The full InChI is InChI=1S/C21H17F2N5O2/c1-14(21(13-30-21)18-7-2-15(22)12-19(18)23)26-10-11-27(20(26)29)16-3-5-17(6-4-16)28-9-8-24-25-28/h2-12,14H,13H2,1H3/t14-,21-/m1/s1.
What are the key properties of 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(triazol-1-yl)phenyl]imidazol-2-one?
1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(triazol-1-yl)phenyl]imidazol-2-one has a molecular weight of 409.40 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]-3-[4-(triazol-1-yl)phenyl]imidazol-2-one is sourced from PubChem (CID 101073291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).