5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione

C23H27N5O3S — CID 2405554

About 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione

5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 2405554) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
• PubChem CID: 2405554
• Molecular Formula: C23H27N5O3S
• Molecular Weight: 453.57 g/mol
• Exact Mass: 453.18
• IUPAC Name: 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
• SMILES: OCCN1CCN(Cn2nc([C@@H]3COc4ccccc4O3)n(-c3ccccc3)c2=S)CC1
• InChI: InChI=1S/C23H27N5O3S/c29-15-14-25-10-12-26(13-11-25)17-27-23(32)28(18-6-2-1-3-7-18)22(24-27)21-16-30-19-8-4-5-9-20(19)31-21/h1-9,21,29H,10-17H2/t21-/m0/s1
• InChIKey: SRUVVVQIOOLLQU-NRFANRHFSA-N
• XLogP: 2.48
• TPSA: 67.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.57
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?

The IUPAC name of 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione (CID 2405554) is 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione.

What is the SMILES notation for 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?

The canonical SMILES for 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione is OCCN1CCN(Cn2nc([C@@H]3COc4ccccc4O3)n(-c3ccccc3)c2=S)CC1.

What is the InChIKey of 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?

The InChIKey is SRUVVVQIOOLLQU-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N5O3S/c29-15-14-25-10-12-26(13-11-25)17-27-23(32)28(18-6-2-1-3-7-18)22(24-27)21-16-30-19-8-4-5-9-20(19)31-21/h1-9,21,29H,10-17H2/t21-/m0/s1.

What are the key properties of 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?

5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 453.57 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2405554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).