N'-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C25H21N5O4S — CID 55333330

About N'-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 55333330) has the molecular formula C25H21N5O4S and a molecular weight of 487.54 g/mol. Its IUPAC name is N'-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

• Compound Name: N'-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
• PubChem CID: 55333330
• Molecular Formula: C25H21N5O4S
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.13
• IUPAC Name: N'-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
• SMILES: O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NNC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H21N5O4S/c31-22(26-28-24(32)18-11-12-20-21(15-18)34-14-13-33-20)16-35-25-29-27-23(17-7-3-1-4-8-17)30(25)19-9-5-2-6-10-19/h1-12,15H,13-14,16H2,(H,26,31)(H,28,32)
• InChIKey: CDWIAPAWWMYYIT-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?

The IUPAC name of N'-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 55333330) is N'-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

What is the SMILES notation for N'-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?

The canonical SMILES for N'-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NNC(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of N'-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?

The InChIKey is CDWIAPAWWMYYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4S/c31-22(26-28-24(32)18-11-12-20-21(15-18)34-14-13-33-20)16-35-25-29-27-23(17-7-3-1-4-8-17)30(25)19-9-5-2-6-10-19/h1-12,15H,13-14,16H2,(H,26,31)(H,28,32).

What are the key properties of N'-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?

N'-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 487.54 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 55333330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).