2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide

C22H22N4O4S — CID 6500865

About 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide

2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide (PubChem CID 6500865) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
• PubChem CID: 6500865
• Molecular Formula: C22H22N4O4S
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.14
• IUPAC Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
• SMILES: C=CCn1c(SC(C)C(=O)Nc2ccc(OC)cc2)nnc1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H22N4O4S/c1-4-11-26-20(15-5-10-18-19(12-15)30-13-29-18)24-25-22(26)31-14(2)21(27)23-16-6-8-17(28-3)9-7-16/h4-10,12,14H,1,11,13H2,2-3H3,(H,23,27)
• InChIKey: CWWFKHCYOVEPFK-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide?

The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide (CID 6500865) is 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide.

What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide?

The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide is C=CCn1c(SC(C)C(=O)Nc2ccc(OC)cc2)nnc1-c1ccc2c(c1)OCO2.

What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide?

The InChIKey is CWWFKHCYOVEPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-4-11-26-20(15-5-10-18-19(12-15)30-13-29-18)24-25-22(26)31-14(2)21(27)23-16-6-8-17(28-3)9-7-16/h4-10,12,14H,1,11,13H2,2-3H3,(H,23,27).

What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide?

2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 438.51 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 6500865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).