1-[(2R)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one

C19H23N5O3S — CID 8554853

IUPAC1-[(2R)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
SMILESC=CCn1c(COc2cccc(C)c2)nnc1S[C@H](C)C(=O)N1CCNC1=O
InChIInChI=1S/C19H23N5O3S/c1-4-9-23-16(12-27-15-7-5-6-13(2)11-15)21-22-19(23)28-14(3)17(25)24-10-8-20-18(24)26/h4-7,11,14H,1,8-10,12H2,2-3H3,(H,20,26)/t14-/m1/s1
InChIKeyAFHSBDTXWPOKKX-CQSZACIVSA-N
MW401.49 g/mol
LogP2.38
Rot. Bonds8

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

1-[(2R)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one (PubChem CID 8554853) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[(2R)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(2R)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
PubChem CID8554853
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name1-[(2R)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
SMILESC=CCn1c(COc2cccc(C)c2)nnc1S[C@H](C)C(=O)N1CCNC1=O
InChIInChI=1S/C19H23N5O3S/c1-4-9-23-16(12-27-15-7-5-6-13(2)11-15)21-22-19(23)28-14(3)17(25)24-10-8-20-18(24)26/h4-7,11,14H,1,8-10,12H2,2-3H3,(H,20,26)/t14-/m1/s1
InChIKeyAFHSBDTXWPOKKX-CQSZACIVSA-N
XLogP2.38
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2R)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one with MolForge

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Related Compounds

(2R)-N-cyclopropyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7818987
(2S)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 25392281
2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 42902193
1-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 51294621
N-methyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 39949102
2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 21378241
N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7819049
N-cyclopentyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2521364
N-tert-butyl-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2521288
1-[2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 18091670
3-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 3495231
1-(3-fluorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8676149

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one?
The IUPAC name of 1-[(2R)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one (CID 8554853) is 1-[(2R)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one.
What is the SMILES notation for 1-[(2R)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one?
The canonical SMILES for 1-[(2R)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one is C=CCn1c(COc2cccc(C)c2)nnc1S[C@H](C)C(=O)N1CCNC1=O.
What is the InChIKey of 1-[(2R)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one?
The InChIKey is AFHSBDTXWPOKKX-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-4-9-23-16(12-27-15-7-5-6-13(2)11-15)21-22-19(23)28-14(3)17(25)24-10-8-20-18(24)26/h4-7,11,14H,1,8-10,12H2,2-3H3,(H,20,26)/t14-/m1/s1.
What are the key properties of 1-[(2R)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one?
1-[(2R)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one has a molecular weight of 401.49 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one is sourced from PubChem (CID 8554853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).