1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone

C29H31N5O3S2 — CID 42731588

About 1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone

1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 42731588) has the molecular formula C29H31N5O3S2 and a molecular weight of 561.73 g/mol. Its IUPAC name is 1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
• PubChem CID: 42731588
• Molecular Formula: C29H31N5O3S2
• Molecular Weight: 561.73 g/mol
• Exact Mass: 561.19
• IUPAC Name: 1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone
• SMILES: COc1ccc(-n2c(SCC(=O)N3CCN(C(=O)Cc4cccs4)C(C)C3)nnc2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C29H31N5O3S2/c1-20-6-8-22(9-7-20)28-30-31-29(34(28)23-10-12-24(37-3)13-11-23)39-19-27(36)32-14-15-33(21(2)18-32)26(35)17-25-5-4-16-38-25/h4-13,16,21H,14-15,17-19H2,1-3H3
• InChIKey: OZNHDWXPYJZVCD-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 80.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.73
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone?

The IUPAC name of 1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone (CID 42731588) is 1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone.

What is the SMILES notation for 1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone?

The canonical SMILES for 1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone is COc1ccc(-n2c(SCC(=O)N3CCN(C(=O)Cc4cccs4)C(C)C3)nnc2-c2ccc(C)cc2)cc1.

What is the InChIKey of 1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone?

The InChIKey is OZNHDWXPYJZVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S2/c1-20-6-8-22(9-7-20)28-30-31-29(34(28)23-10-12-24(37-3)13-11-23)39-19-27(36)32-14-15-33(21(2)18-32)26(35)17-25-5-4-16-38-25/h4-13,16,21H,14-15,17-19H2,1-3H3.

What are the key properties of 1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone?

1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 561.73 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 42731588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).