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

C21H24N4O3S — CID 5253938

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

4-methyl-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 5253938) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-methyl-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

• Compound Name: 4-methyl-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
• PubChem CID: 5253938
• Molecular Formula: C21H24N4O3S
• Molecular Weight: 412.52 g/mol
• Exact Mass: 412.16
• IUPAC Name: 4-methyl-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
• SMILES: Cc1ccc(C(C)C)c(OCc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2C)c1
• InChI: InChI=1S/C21H24N4O3S/c1-14(2)18-10-5-15(3)11-19(18)28-12-20-22-23-21(24(20)4)29-13-16-6-8-17(9-7-16)25(26)27/h5-11,14H,12-13H2,1-4H3
• InChIKey: QVYOUIXAXLWJSC-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 83.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.52
LogP ≤ 5	5.03
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-methyl-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole?

The IUPAC name of 4-methyl-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole (CID 5253938) is 4-methyl-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole.

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

The canonical SMILES for 4-methyl-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is Cc1ccc(C(C)C)c(OCc2nnc(SCc3ccc([N+](=O)[O-])cc3)n2C)c1.

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

The InChIKey is QVYOUIXAXLWJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-14(2)18-10-5-15(3)11-19(18)28-12-20-22-23-21(24(20)4)29-13-16-6-8-17(9-7-16)25(26)27/h5-11,14H,12-13H2,1-4H3.

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

4-methyl-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 412.52 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 5253938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).