2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone

C28H30N6OS — CID 24521183

About 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone (PubChem CID 24521183) has the molecular formula C28H30N6OS and a molecular weight of 498.66 g/mol. Its IUPAC name is 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
• PubChem CID: 24521183
• Molecular Formula: C28H30N6OS
• Molecular Weight: 498.66 g/mol
• Exact Mass: 498.22
• IUPAC Name: 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
• SMILES: CC(c1ccccc1)N1CCN(C(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)CC1
• InChI: InChI=1S/C28H30N6OS/c1-22(24-11-6-3-7-12-24)32-15-17-33(18-16-32)26(35)21-36-28-31-30-27(25-13-8-14-29-19-25)34(28)20-23-9-4-2-5-10-23/h2-14,19,22H,15-18,20-21H2,1H3
• InChIKey: NZNWXRHZXVEZHK-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 67.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.66
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone (CID 24521183) is 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone is CC(c1ccccc1)N1CCN(C(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)CC1.

What is the InChIKey of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone?

The InChIKey is NZNWXRHZXVEZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6OS/c1-22(24-11-6-3-7-12-24)32-15-17-33(18-16-32)26(35)21-36-28-31-30-27(25-13-8-14-29-19-25)34(28)20-23-9-4-2-5-10-23/h2-14,19,22H,15-18,20-21H2,1H3.

What are the key properties of 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone?

2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone has a molecular weight of 498.66 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 24521183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).