4-(2-methylpropyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazole

C24H30N4O3S — CID 43866620

About 4-(2-methylpropyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazole

4-(2-methylpropyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazole (PubChem CID 43866620) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazole.

Molecular Properties

• Compound Name: 4-(2-methylpropyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
• PubChem CID: 43866620
• Molecular Formula: C24H30N4O3S
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.20
• IUPAC Name: 4-(2-methylpropyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
• SMILES: CC(C)Cn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C(C)Oc1ccccc1C(C)C
• InChI: InChI=1S/C24H30N4O3S/c1-16(2)14-27-23(18(5)31-22-9-7-6-8-21(22)17(3)4)25-26-24(27)32-15-19-10-12-20(13-11-19)28(29)30/h6-13,16-18H,14-15H2,1-5H3
• InChIKey: HZQUDVRQWICHPM-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 83.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazole?

The IUPAC name of 4-(2-methylpropyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazole (CID 43866620) is 4-(2-methylpropyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazole.

What is the SMILES notation for 4-(2-methylpropyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazole?

The canonical SMILES for 4-(2-methylpropyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazole is CC(C)Cn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C(C)Oc1ccccc1C(C)C.

What is the InChIKey of 4-(2-methylpropyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazole?

The InChIKey is HZQUDVRQWICHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-16(2)14-27-23(18(5)31-22-9-7-6-8-21(22)17(3)4)25-26-24(27)32-15-19-10-12-20(13-11-19)28(29)30/h6-13,16-18H,14-15H2,1-5H3.

What are the key properties of 4-(2-methylpropyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazole?

4-(2-methylpropyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazole has a molecular weight of 454.60 g/mol, XLogP of 6.40, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methylpropyl)-3-[(4-nitrophenyl)methylsulfanyl]-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 43866620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).