2-chloro-1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone

C31H32ClN5O4S — CID 42731715

About 2-chloro-1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone

2-chloro-1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone (PubChem CID 42731715) has the molecular formula C31H32ClN5O4S and a molecular weight of 606.15 g/mol. Its IUPAC name is 2-chloro-1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: 2-chloro-1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone
• PubChem CID: 42731715
• Molecular Formula: C31H32ClN5O4S
• Molecular Weight: 606.15 g/mol
• Exact Mass: 605.19
• IUPAC Name: 2-chloro-1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone
• SMILES: COc1ccc(-n2c(SCC(=O)N3CCN(C(=O)C(Cl)c4ccccc4)C(C)C3)nnc2-c2cccc(OC)c2)cc1
• InChI: InChI=1S/C31H32ClN5O4S/c1-21-19-35(16-17-36(21)30(39)28(32)22-8-5-4-6-9-22)27(38)20-42-31-34-33-29(23-10-7-11-26(18-23)41-3)37(31)24-12-14-25(40-2)15-13-24/h4-15,18,21,28H,16-17,19-20H2,1-3H3
• InChIKey: FODFARDTMSTEKW-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 89.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.15
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-chloro-1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone (CID 42731715) is 2-chloro-1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone.

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

The canonical SMILES for 2-chloro-1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone is COc1ccc(-n2c(SCC(=O)N3CCN(C(=O)C(Cl)c4ccccc4)C(C)C3)nnc2-c2cccc(OC)c2)cc1.

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

The InChIKey is FODFARDTMSTEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN5O4S/c1-21-19-35(16-17-36(21)30(39)28(32)22-8-5-4-6-9-22)27(38)20-42-31-34-33-29(23-10-7-11-26(18-23)41-3)37(31)24-12-14-25(40-2)15-13-24/h4-15,18,21,28H,16-17,19-20H2,1-3H3.

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

2-chloro-1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone has a molecular weight of 606.15 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 42731715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).