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

C22H22FN3O2S — CID 7818999

IUPAC(2R)-1-(4-fluorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESC=CCn1c(COc2cccc(C)c2)nnc1S[C@H](C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O2S/c1-4-12-26-20(14-28-19-7-5-6-15(2)13-19)24-25-22(26)29-16(3)21(27)17-8-10-18(23)11-9-17/h4-11,13,16H,1,12,14H2,2-3H3/t16-/m1/s1
InChIKeyPLGHDFXTONOTDK-MRXNPFEDSA-N
MW411.50 g/mol
LogP4.85
Rot. Bonds9

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

(2R)-1-(4-fluorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 7818999) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is (2R)-1-(4-fluorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-fluorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID7818999
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name(2R)-1-(4-fluorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESC=CCn1c(COc2cccc(C)c2)nnc1S[C@H](C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O2S/c1-4-12-26-20(14-28-19-7-5-6-15(2)13-19)24-25-22(26)29-16(3)21(27)17-8-10-18(23)11-9-17/h4-11,13,16H,1,12,14H2,2-3H3/t16-/m1/s1
InChIKeyPLGHDFXTONOTDK-MRXNPFEDSA-N
XLogP4.85
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-fluorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(4-fluorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 7818999) is (2R)-1-(4-fluorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(4-fluorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(4-fluorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is C=CCn1c(COc2cccc(C)c2)nnc1S[C@H](C)C(=O)c1ccc(F)cc1.
What is the InChIKey of (2R)-1-(4-fluorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is PLGHDFXTONOTDK-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-4-12-26-20(14-28-19-7-5-6-15(2)13-19)24-25-22(26)29-16(3)21(27)17-8-10-18(23)11-9-17/h4-11,13,16H,1,12,14H2,2-3H3/t16-/m1/s1.
What are the key properties of (2R)-1-(4-fluorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2R)-1-(4-fluorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 411.50 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-fluorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7818999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).