2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone

C22H24N6O3S — CID 17076496

About 2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone

2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone (PubChem CID 17076496) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
• PubChem CID: 17076496
• Molecular Formula: C22H24N6O3S
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.16
• IUPAC Name: 2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
• SMILES: COc1ccc(C(=O)CSc2nnc(N/N=C(C)/C=C/c3ccccc3)n2N)cc1OC
• InChI: InChI=1S/C22H24N6O3S/c1-15(9-10-16-7-5-4-6-8-16)24-25-21-26-27-22(28(21)23)32-14-18(29)17-11-12-19(30-2)20(13-17)31-3/h4-13H,14,23H2,1-3H3,(H,25,26)/b10-9+,24-15+
• InChIKey: OZBWTGOYLUILBV-USFVFONBSA-N
• XLogP: 3.49
• TPSA: 116.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
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-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?

The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone (CID 17076496) is 2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone.

What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?

The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnc(N/N=C(C)/C=C/c3ccccc3)n2N)cc1OC.

What is the InChIKey of 2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?

The InChIKey is OZBWTGOYLUILBV-USFVFONBSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-15(9-10-16-7-5-4-6-8-16)24-25-21-26-27-22(28(21)23)32-14-18(29)17-11-12-19(30-2)20(13-17)31-3/h4-13H,14,23H2,1-3H3,(H,25,26)/b10-9+,24-15+.

What are the key properties of 2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone?

2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 452.54 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 17076496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).