5-[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propyl]sulfanyl-1H-1,2,4-triazole

C28H25Cl2N5OS — CID 22171087

About 5-[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propyl]sulfanyl-1H-1,2,4-triazole

5-[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propyl]sulfanyl-1H-1,2,4-triazole (PubChem CID 22171087) has the molecular formula C28H25Cl2N5OS and a molecular weight of 550.52 g/mol. Its IUPAC name is 5-[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propyl]sulfanyl-1H-1,2,4-triazole.

Molecular Properties

• Compound Name: 5-[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propyl]sulfanyl-1H-1,2,4-triazole
• PubChem CID: 22171087
• Molecular Formula: C28H25Cl2N5OS
• Molecular Weight: 550.52 g/mol
• Exact Mass: 549.12
• IUPAC Name: 5-[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propyl]sulfanyl-1H-1,2,4-triazole
• SMILES: COc1ccc(-n2nc(CC(CSc3ncn[nH]3)c3cccc(C)c3)cc2-c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C28H25Cl2N5OS/c1-18-4-3-5-19(12-18)21(16-37-28-31-17-32-33-28)13-22-15-27(20-6-11-25(29)26(30)14-20)35(34-22)23-7-9-24(36-2)10-8-23/h3-12,14-15,17,21H,13,16H2,1-2H3,(H,31,32,33)
• InChIKey: ATCXZLSUBSENBM-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.52
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propyl]sulfanyl-1H-1,2,4-triazole?

The IUPAC name of 5-[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propyl]sulfanyl-1H-1,2,4-triazole (CID 22171087) is 5-[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propyl]sulfanyl-1H-1,2,4-triazole.

What is the SMILES notation for 5-[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propyl]sulfanyl-1H-1,2,4-triazole?

The canonical SMILES for 5-[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propyl]sulfanyl-1H-1,2,4-triazole is COc1ccc(-n2nc(CC(CSc3ncn[nH]3)c3cccc(C)c3)cc2-c2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of 5-[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propyl]sulfanyl-1H-1,2,4-triazole?

The InChIKey is ATCXZLSUBSENBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N5OS/c1-18-4-3-5-19(12-18)21(16-37-28-31-17-32-33-28)13-22-15-27(20-6-11-25(29)26(30)14-20)35(34-22)23-7-9-24(36-2)10-8-23/h3-12,14-15,17,21H,13,16H2,1-2H3,(H,31,32,33).

What are the key properties of 5-[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propyl]sulfanyl-1H-1,2,4-triazole?

5-[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propyl]sulfanyl-1H-1,2,4-triazole has a molecular weight of 550.52 g/mol, XLogP of 7.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propyl]sulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 22171087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).