5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione

C25H30Cl2N4OS — CID 2460774

About 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione

5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 2460774) has the molecular formula C25H30Cl2N4OS and a molecular weight of 505.52 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione
• PubChem CID: 2460774
• Molecular Formula: C25H30Cl2N4OS
• Molecular Weight: 505.52 g/mol
• Exact Mass: 504.15
• IUPAC Name: 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione
• SMILES: C[C@H]1CN(Cn2nc(-c3ccc(C(C)(C)C)cc3)n(-c3cccc(Cl)c3Cl)c2=S)C[C@H](C)O1
• InChI: InChI=1S/C25H30Cl2N4OS/c1-16-13-29(14-17(2)32-16)15-30-24(33)31(21-8-6-7-20(26)22(21)27)23(28-30)18-9-11-19(12-10-18)25(3,4)5/h6-12,16-17H,13-15H2,1-5H3/t16-,17-/m0/s1
• InChIKey: RLXBRGZCOJUEQX-IRXDYDNUSA-N
• XLogP: 6.74
• TPSA: 35.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione?

The IUPAC name of 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione (CID 2460774) is 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione.

What is the SMILES notation for 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione?

The canonical SMILES for 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione is C[C@H]1CN(Cn2nc(-c3ccc(C(C)(C)C)cc3)n(-c3cccc(Cl)c3Cl)c2=S)C[C@H](C)O1.

What is the InChIKey of 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione?

The InChIKey is RLXBRGZCOJUEQX-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H30Cl2N4OS/c1-16-13-29(14-17(2)32-16)15-30-24(33)31(21-8-6-7-20(26)22(21)27)23(28-30)18-9-11-19(12-10-18)25(3,4)5/h6-12,16-17H,13-15H2,1-5H3/t16-,17-/m0/s1.

What are the key properties of 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione?

5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 505.52 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 2460774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).