2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

C19H22N6O3S — CID 7161417

About 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone

2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 7161417) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
• PubChem CID: 7161417
• Molecular Formula: C19H22N6O3S
• Molecular Weight: 414.49 g/mol
• Exact Mass: 414.15
• IUPAC Name: 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
• SMILES: COc1ccc(N2CCN(C(=O)CSc3nnc(-c4ccco4)n3N)CC2)cc1
• InChI: InChI=1S/C19H22N6O3S/c1-27-15-6-4-14(5-7-15)23-8-10-24(11-9-23)17(26)13-29-19-22-21-18(25(19)20)16-3-2-12-28-16/h2-7,12H,8-11,13,20H2,1H3
• InChIKey: PLIXPMJJLCXQKK-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 102.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.49
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 7161417) is 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)CSc3nnc(-c4ccco4)n3N)CC2)cc1.

What is the InChIKey of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?

The InChIKey is PLIXPMJJLCXQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-27-15-6-4-14(5-7-15)23-8-10-24(11-9-23)17(26)13-29-19-22-21-18(25(19)20)16-3-2-12-28-16/h2-7,12H,8-11,13,20H2,1H3.

What are the key properties of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?

2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 414.49 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 7161417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).