3-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazole

C21H17Cl2N5S — CID 166429491

About 3-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazole

3-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazole (PubChem CID 166429491) has the molecular formula C21H17Cl2N5S and a molecular weight of 442.38 g/mol. Its IUPAC name is 3-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazole
• PubChem CID: 166429491
• Molecular Formula: C21H17Cl2N5S
• Molecular Weight: 442.38 g/mol
• Exact Mass: 441.06
• IUPAC Name: 3-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazole
• SMILES: C#CCCC1(CCSc2nnc(-c3ccc(Cl)cc3Cl)n2-c2ccccc2)N=N1
• InChI: InChI=1S/C21H17Cl2N5S/c1-2-3-11-21(26-27-21)12-13-29-20-25-24-19(17-10-9-15(22)14-18(17)23)28(20)16-7-5-4-6-8-16/h1,4-10,14H,3,11-13H2
• InChIKey: UXNRXYLUZNKUDD-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 55.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.38
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazole?

The IUPAC name of 3-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazole (CID 166429491) is 3-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazole.

What is the SMILES notation for 3-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazole?

The canonical SMILES for 3-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazole is C#CCCC1(CCSc2nnc(-c3ccc(Cl)cc3Cl)n2-c2ccccc2)N=N1.

What is the InChIKey of 3-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazole?

The InChIKey is UXNRXYLUZNKUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5S/c1-2-3-11-21(26-27-21)12-13-29-20-25-24-19(17-10-9-15(22)14-18(17)23)28(20)16-7-5-4-6-8-16/h1,4-10,14H,3,11-13H2.

What are the key properties of 3-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazole?

3-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazole has a molecular weight of 442.38 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-but-3-ynyldiazirin-3-yl)ethylsulfanyl]-5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 166429491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).