4-chloro-2-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol

C24H29ClN4O2S — CID 26345375

About 4-chloro-2-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol

4-chloro-2-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol (PubChem CID 26345375) has the molecular formula C24H29ClN4O2S and a molecular weight of 473.04 g/mol. Its IUPAC name is 4-chloro-2-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol.

Molecular Properties

• Compound Name: 4-chloro-2-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol
• PubChem CID: 26345375
• Molecular Formula: C24H29ClN4O2S
• Molecular Weight: 473.04 g/mol
• Exact Mass: 472.17
• IUPAC Name: 4-chloro-2-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol
• SMILES: Cc1ccccc1CSc1nnc(CN(C)Cc2cc(Cl)ccc2O)n1C[C@@H]1CCCO1
• InChI: InChI=1S/C24H29ClN4O2S/c1-17-6-3-4-7-18(17)16-32-24-27-26-23(29(24)14-21-8-5-11-31-21)15-28(2)13-19-12-20(25)9-10-22(19)30/h3-4,6-7,9-10,12,21,30H,5,8,11,13-16H2,1-2H3/t21-/m0/s1
• InChIKey: VCRXNBVCFDCFEJ-NRFANRHFSA-N
• XLogP: 5.05
• TPSA: 63.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.04
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol?

The IUPAC name of 4-chloro-2-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol (CID 26345375) is 4-chloro-2-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol.

What is the SMILES notation for 4-chloro-2-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol?

The canonical SMILES for 4-chloro-2-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol is Cc1ccccc1CSc1nnc(CN(C)Cc2cc(Cl)ccc2O)n1C[C@@H]1CCCO1.

What is the InChIKey of 4-chloro-2-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol?

The InChIKey is VCRXNBVCFDCFEJ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29ClN4O2S/c1-17-6-3-4-7-18(17)16-32-24-27-26-23(29(24)14-21-8-5-11-31-21)15-28(2)13-19-12-20(25)9-10-22(19)30/h3-4,6-7,9-10,12,21,30H,5,8,11,13-16H2,1-2H3/t21-/m0/s1.

What are the key properties of 4-chloro-2-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol?

4-chloro-2-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol has a molecular weight of 473.04 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[[methyl-[[5-[(2-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]amino]methyl]phenol is sourced from PubChem (CID 26345375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).