1-[(2R)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one

C21H20FN5O3S — CID 32994364

IUPAC1-[(2R)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
SMILESC[C@@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)N1CCNC1=O
InChIInChI=1S/C21H20FN5O3S/c1-14(19(28)26-12-11-23-20(26)29)31-21-25-24-18(27(21)15-7-3-2-4-8-15)13-30-17-10-6-5-9-16(17)22/h2-10,14H,11-13H2,1H3,(H,23,29)/t14-/m1/s1
InChIKeyOOWSFVOWHQCDEZ-CQSZACIVSA-N
MW441.49 g/mol
LogP3.02
Rot. Bonds7

About 1-[(2R)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one

1-[(2R)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one (PubChem CID 32994364) has the molecular formula C21H20FN5O3S and a molecular weight of 441.49 g/mol. Its IUPAC name is 1-[(2R)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(2R)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
PubChem CID32994364
Molecular FormulaC21H20FN5O3S
Molecular Weight441.49 g/mol
Exact Mass441.13
IUPAC Name1-[(2R)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
SMILESC[C@@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)N1CCNC1=O
InChIInChI=1S/C21H20FN5O3S/c1-14(19(28)26-12-11-23-20(26)29)31-21-25-24-18(27(21)15-7-3-2-4-8-15)13-30-17-10-6-5-9-16(17)22/h2-10,14H,11-13H2,1H3,(H,23,29)/t14-/m1/s1
InChIKeyOOWSFVOWHQCDEZ-CQSZACIVSA-N
XLogP3.02
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 2547090
(2S)-1-(4-ethylpiperazin-1-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 30993898
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 46825266
N-(2-acetylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46674914
1-[2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 78819708
methyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2103289
2-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136963340
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4875756
1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 4853438
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42977106
1-[(2R)-2-[5-(4-methylphenyl)-1-phenylimidazol-2-yl]sulfanylpropanoyl]imidazolidin-2-one
CID 40675754
tert-butyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40585740

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one?
The IUPAC name of 1-[(2R)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one (CID 32994364) is 1-[(2R)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one.
What is the SMILES notation for 1-[(2R)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one?
The canonical SMILES for 1-[(2R)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one is C[C@@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)N1CCNC1=O.
What is the InChIKey of 1-[(2R)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one?
The InChIKey is OOWSFVOWHQCDEZ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20FN5O3S/c1-14(19(28)26-12-11-23-20(26)29)31-21-25-24-18(27(21)15-7-3-2-4-8-15)13-30-17-10-6-5-9-16(17)22/h2-10,14H,11-13H2,1H3,(H,23,29)/t14-/m1/s1.
What are the key properties of 1-[(2R)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one?
1-[(2R)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one has a molecular weight of 441.49 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one is sourced from PubChem (CID 32994364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).