1-(2,4-dimethoxy-3-methylphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine

C27H36N4O3S — CID 25296096

About 1-(2,4-dimethoxy-3-methylphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine

1-(2,4-dimethoxy-3-methylphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine (PubChem CID 25296096) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is 1-(2,4-dimethoxy-3-methylphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-(2,4-dimethoxy-3-methylphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
• PubChem CID: 25296096
• Molecular Formula: C27H36N4O3S
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.25
• IUPAC Name: 1-(2,4-dimethoxy-3-methylphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
• SMILES: COc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)c(OC)c1C
• InChI: InChI=1S/C27H36N4O3S/c1-19-9-6-7-10-22(19)18-35-27-29-28-25(31(27)16-23-11-8-14-34-23)17-30(3)15-21-12-13-24(32-4)20(2)26(21)33-5/h6-7,9-10,12-13,23H,8,11,14-18H2,1-5H3/t23-/m1/s1
• InChIKey: CCZBHJJOWCGRBJ-HSZRJFAPSA-N
• XLogP: 5.02
• TPSA: 61.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxy-3-methylphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine?

The IUPAC name of 1-(2,4-dimethoxy-3-methylphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine (CID 25296096) is 1-(2,4-dimethoxy-3-methylphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine.

What is the SMILES notation for 1-(2,4-dimethoxy-3-methylphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine?

The canonical SMILES for 1-(2,4-dimethoxy-3-methylphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine is COc1ccc(CN(C)Cc2nnc(SCc3ccccc3C)n2C[C@H]2CCCO2)c(OC)c1C.

What is the InChIKey of 1-(2,4-dimethoxy-3-methylphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine?

The InChIKey is CCZBHJJOWCGRBJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H36N4O3S/c1-19-9-6-7-10-22(19)18-35-27-29-28-25(31(27)16-23-11-8-14-34-23)17-30(3)15-21-12-13-24(32-4)20(2)26(21)33-5/h6-7,9-10,12-13,23H,8,11,14-18H2,1-5H3/t23-/m1/s1.

What are the key properties of 1-(2,4-dimethoxy-3-methylphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine?

1-(2,4-dimethoxy-3-methylphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine has a molecular weight of 496.68 g/mol, XLogP of 5.02, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethoxy-3-methylphenyl)-N-methyl-N-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine is sourced from PubChem (CID 25296096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).