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

C26H32N4OS — CID 42501714

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

N-methyl-1-[4-(2-methylphenyl)phenyl]-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine (PubChem CID 42501714) has the molecular formula C26H32N4OS and a molecular weight of 448.64 g/mol. Its IUPAC name is N-methyl-1-[4-(2-methylphenyl)phenyl]-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine.

Molecular Properties

• Compound Name: N-methyl-1-[4-(2-methylphenyl)phenyl]-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine
• PubChem CID: 42501714
• Molecular Formula: C26H32N4OS
• Molecular Weight: 448.64 g/mol
• Exact Mass: 448.23
• IUPAC Name: N-methyl-1-[4-(2-methylphenyl)phenyl]-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine
• SMILES: C=CCn1c(CN(C)Cc2ccc(-c3ccccc3C)cc2)nnc1SC[C@H]1CCCO1
• InChI: InChI=1S/C26H32N4OS/c1-4-15-30-25(27-28-26(30)32-19-23-9-7-16-31-23)18-29(3)17-21-11-13-22(14-12-21)24-10-6-5-8-20(24)2/h4-6,8,10-14,23H,1,7,9,15-19H2,2-3H3/t23-/m1/s1
• InChIKey: QWBYJVSUEFAZFR-HSZRJFAPSA-N
• XLogP: 5.34
• TPSA: 43.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.64
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-methyl-1-[4-(2-methylphenyl)phenyl]-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine (CID 42501714) is N-methyl-1-[4-(2-methylphenyl)phenyl]-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine.

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

The canonical SMILES for N-methyl-1-[4-(2-methylphenyl)phenyl]-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine is C=CCn1c(CN(C)Cc2ccc(-c3ccccc3C)cc2)nnc1SC[C@H]1CCCO1.

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

The InChIKey is QWBYJVSUEFAZFR-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H32N4OS/c1-4-15-30-25(27-28-26(30)32-19-23-9-7-16-31-23)18-29(3)17-21-11-13-22(14-12-21)24-10-6-5-8-20(24)2/h4-6,8,10-14,23H,1,7,9,15-19H2,2-3H3/t23-/m1/s1.

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

N-methyl-1-[4-(2-methylphenyl)phenyl]-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine has a molecular weight of 448.64 g/mol, XLogP of 5.34, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-1-[4-(2-methylphenyl)phenyl]-N-[[5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]methanamine is sourced from PubChem (CID 42501714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).