(3S)-N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C20H18ClN5O4S — CID 32836414

About (3S)-N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

(3S)-N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 32836414) has the molecular formula C20H18ClN5O4S and a molecular weight of 459.92 g/mol. Its IUPAC name is (3S)-N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

• Compound Name: (3S)-N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
• PubChem CID: 32836414
• Molecular Formula: C20H18ClN5O4S
• Molecular Weight: 459.92 g/mol
• Exact Mass: 459.08
• IUPAC Name: (3S)-N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
• SMILES: Cc1ccc(-n2cnnc2SCC(=O)NNC(=O)[C@@H]2COc3ccccc3O2)cc1Cl
• InChI: InChI=1S/C20H18ClN5O4S/c1-12-6-7-13(8-14(12)21)26-11-22-25-20(26)31-10-18(27)23-24-19(28)17-9-29-15-4-2-3-5-16(15)30-17/h2-8,11,17H,9-10H2,1H3,(H,23,27)(H,24,28)/t17-/m0/s1
• InChIKey: DHFYSDUIUKINEQ-KRWDZBQOSA-N
• XLogP: 2.31
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.92
LogP ≤ 5	2.31
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 (3S)-N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?

The IUPAC name of (3S)-N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 32836414) is (3S)-N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

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

The canonical SMILES for (3S)-N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is Cc1ccc(-n2cnnc2SCC(=O)NNC(=O)[C@@H]2COc3ccccc3O2)cc1Cl.

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

The InChIKey is DHFYSDUIUKINEQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18ClN5O4S/c1-12-6-7-13(8-14(12)21)26-11-22-25-20(26)31-10-18(27)23-24-19(28)17-9-29-15-4-2-3-5-16(15)30-17/h2-8,11,17H,9-10H2,1H3,(H,23,27)(H,24,28)/t17-/m0/s1.

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

(3S)-N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 459.92 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 32836414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).