1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C19H25N5O3S — CID 9319611

About 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 9319611) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 9319611
• Molecular Formula: C19H25N5O3S
• Molecular Weight: 403.51 g/mol
• Exact Mass: 403.17
• IUPAC Name: 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: CCn1cnnc1SCC(=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1
• InChI: InChI=1S/C19H25N5O3S/c1-2-23-14-20-21-19(23)28-13-18(25)24-7-5-22(6-8-24)12-15-3-4-16-17(11-15)27-10-9-26-16/h3-4,11,14H,2,5-10,12-13H2,1H3
• InChIKey: DUCVYLFTBAWRLW-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 72.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.51
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 9319611) is 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCn1cnnc1SCC(=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1.

What is the InChIKey of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is DUCVYLFTBAWRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-2-23-14-20-21-19(23)28-13-18(25)24-7-5-22(6-8-24)12-15-3-4-16-17(11-15)27-10-9-26-16/h3-4,11,14H,2,5-10,12-13H2,1H3.

What are the key properties of 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 403.51 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 9319611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).