1-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C20H21N3O2S — CID 46527875

About 1-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

1-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 46527875) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

• Compound Name: 1-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
• PubChem CID: 46527875
• Molecular Formula: C20H21N3O2S
• Molecular Weight: 367.47 g/mol
• Exact Mass: 367.14
• IUPAC Name: 1-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
• SMILES: C=CCn1c(SC(C)C(=O)c2cc(C)ccc2C)nnc1-c1ccco1
• InChI: InChI=1S/C20H21N3O2S/c1-5-10-23-19(17-7-6-11-25-17)21-22-20(23)26-15(4)18(24)16-12-13(2)8-9-14(16)3/h5-9,11-12,15H,1,10H2,2-4H3
• InChIKey: YJFGXFBYLODBBG-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 60.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.47
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?

The IUPAC name of 1-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 46527875) is 1-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?

The canonical SMILES for 1-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is C=CCn1c(SC(C)C(=O)c2cc(C)ccc2C)nnc1-c1ccco1.

What is the InChIKey of 1-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?

The InChIKey is YJFGXFBYLODBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-5-10-23-19(17-7-6-11-25-17)21-22-20(23)26-15(4)18(24)16-12-13(2)8-9-14(16)3/h5-9,11-12,15H,1,10H2,2-4H3.

What are the key properties of 1-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?

1-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 367.47 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 46527875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).