1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone

C27H27N5O3S2 — CID 3615670

About 1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone

1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 3615670) has the molecular formula C27H27N5O3S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

• Compound Name: 1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone
• PubChem CID: 3615670
• Molecular Formula: C27H27N5O3S2
• Molecular Weight: 533.68 g/mol
• Exact Mass: 533.16
• IUPAC Name: 1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone
• SMILES: CC1CN(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)CCN1C(=O)COc1ccccc1
• InChI: InChI=1S/C27H27N5O3S2/c1-20-17-30(14-15-31(20)24(33)18-35-22-11-6-3-7-12-22)25(34)19-37-27-29-28-26(23-13-8-16-36-23)32(27)21-9-4-2-5-10-21/h2-13,16,20H,14-15,17-19H2,1H3
• InChIKey: JEKOXDIUZFAOJJ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 80.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.68
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone?

The IUPAC name of 1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone (CID 3615670) is 1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone.

What is the SMILES notation for 1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone?

The canonical SMILES for 1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone is CC1CN(C(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)CCN1C(=O)COc1ccccc1.

What is the InChIKey of 1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone?

The InChIKey is JEKOXDIUZFAOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S2/c1-20-17-30(14-15-31(20)24(33)18-35-22-11-6-3-7-12-22)25(34)19-37-27-29-28-26(23-13-8-16-36-23)32(27)21-9-4-2-5-10-21/h2-13,16,20H,14-15,17-19H2,1H3.

What are the key properties of 1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone?

1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 533.68 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-4-[2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 3615670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).