3-[(4-propan-2-ylphenoxy)methyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C22H28N4OS — CID 7647119

About 3-[(4-propan-2-ylphenoxy)methyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine

3-[(4-propan-2-ylphenoxy)methyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 7647119) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 3-[(4-propan-2-ylphenoxy)methyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

• Compound Name: 3-[(4-propan-2-ylphenoxy)methyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
• PubChem CID: 7647119
• Molecular Formula: C22H28N4OS
• Molecular Weight: 396.56 g/mol
• Exact Mass: 396.20
• IUPAC Name: 3-[(4-propan-2-ylphenoxy)methyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
• SMILES: CC(C)c1ccc(CSc2nnc(COc3ccc(C(C)C)cc3)n2N)cc1
• InChI: InChI=1S/C22H28N4OS/c1-15(2)18-7-5-17(6-8-18)14-28-22-25-24-21(26(22)23)13-27-20-11-9-19(10-12-20)16(3)4/h5-12,15-16H,13-14,23H2,1-4H3
• InChIKey: FDTYANBKSOKZKK-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 65.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.56
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4-propan-2-ylphenoxy)methyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine?

The IUPAC name of 3-[(4-propan-2-ylphenoxy)methyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 7647119) is 3-[(4-propan-2-ylphenoxy)methyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

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

The canonical SMILES for 3-[(4-propan-2-ylphenoxy)methyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is CC(C)c1ccc(CSc2nnc(COc3ccc(C(C)C)cc3)n2N)cc1.

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

The InChIKey is FDTYANBKSOKZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-15(2)18-7-5-17(6-8-18)14-28-22-25-24-21(26(22)23)13-27-20-11-9-19(10-12-20)16(3)4/h5-12,15-16H,13-14,23H2,1-4H3.

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

3-[(4-propan-2-ylphenoxy)methyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 396.56 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-propan-2-ylphenoxy)methyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 7647119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).