2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone

C25H21N3O3S — CID 41142624

About 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone

2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone (PubChem CID 41142624) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone.

Molecular Properties

• Compound Name: 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
• PubChem CID: 41142624
• Molecular Formula: C25H21N3O3S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.13
• IUPAC Name: 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
• SMILES: C=CCn1c(SCC(=O)c2ccc3ccccc3c2)nnc1[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C25H21N3O3S/c1-2-13-28-24(23-15-30-21-9-5-6-10-22(21)31-23)26-27-25(28)32-16-20(29)19-12-11-17-7-3-4-8-18(17)14-19/h2-12,14,23H,1,13,15-16H2/t23-/m1/s1
• InChIKey: IIWIDWWVLSOZEH-HSZRJFAPSA-N
• XLogP: 5.10
• TPSA: 66.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone?

The IUPAC name of 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone (CID 41142624) is 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone.

What is the SMILES notation for 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone?

The canonical SMILES for 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone is C=CCn1c(SCC(=O)c2ccc3ccccc3c2)nnc1[C@H]1COc2ccccc2O1.

What is the InChIKey of 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone?

The InChIKey is IIWIDWWVLSOZEH-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-2-13-28-24(23-15-30-21-9-5-6-10-22(21)31-23)26-27-25(28)32-16-20(29)19-12-11-17-7-3-4-8-18(17)14-19/h2-12,14,23H,1,13,15-16H2/t23-/m1/s1.

What are the key properties of 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone?

2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone has a molecular weight of 443.53 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone is sourced from PubChem (CID 41142624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).