2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide

C21H23N7O3S — CID 17075090

About 2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide

2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 17075090) has the molecular formula C21H23N7O3S and a molecular weight of 453.53 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 17075090
• Molecular Formula: C21H23N7O3S
• Molecular Weight: 453.53 g/mol
• Exact Mass: 453.16
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
• SMILES: C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(C)c(C)c2)n1N)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23N7O3S/c1-12-4-6-16(8-13(12)2)23-19(29)10-32-21-27-26-20(28(21)22)25-24-14(3)15-5-7-17-18(9-15)31-11-30-17/h4-9H,10-11,22H2,1-3H3,(H,23,29)(H,25,26)/b24-14+
• InChIKey: PIMLLTPCSGFNMQ-ZVHZXABRSA-N
• XLogP: 2.90
• TPSA: 128.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.53
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (CID 17075090) is 2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(C)c(C)c2)n1N)c1ccc2c(c1)OCO2.

What is the InChIKey of 2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?

The InChIKey is PIMLLTPCSGFNMQ-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H23N7O3S/c1-12-4-6-16(8-13(12)2)23-19(29)10-32-21-27-26-20(28(21)22)25-24-14(3)15-5-7-17-18(9-15)31-11-30-17/h4-9H,10-11,22H2,1-3H3,(H,23,29)(H,25,26)/b24-14+.

What are the key properties of 2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?

2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 453.53 g/mol, XLogP of 2.90, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2E)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 17075090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).