1-[(2-methylphenyl)-phenylmethoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol

C25H23N3O2S2 — CID 74616304

About 1-[(2-methylphenyl)-phenylmethoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol

1-[(2-methylphenyl)-phenylmethoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol (PubChem CID 74616304) has the molecular formula C25H23N3O2S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-[(2-methylphenyl)-phenylmethoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[(2-methylphenyl)-phenylmethoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol
• PubChem CID: 74616304
• Molecular Formula: C25H23N3O2S2
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.12
• IUPAC Name: 1-[(2-methylphenyl)-phenylmethoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol
• SMILES: Cc1ccccc1C(OCC(O)CSc1nnc2sc3ccccc3n12)c1ccccc1
• InChI: InChI=1S/C25H23N3O2S2/c1-17-9-5-6-12-20(17)23(18-10-3-2-4-11-18)30-15-19(29)16-31-24-26-27-25-28(24)21-13-7-8-14-22(21)32-25/h2-14,19,23,29H,15-16H2,1H3
• InChIKey: KKUMLKJTDUEYLS-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 59.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)-phenylmethoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol?

The IUPAC name of 1-[(2-methylphenyl)-phenylmethoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol (CID 74616304) is 1-[(2-methylphenyl)-phenylmethoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol.

What is the SMILES notation for 1-[(2-methylphenyl)-phenylmethoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol?

The canonical SMILES for 1-[(2-methylphenyl)-phenylmethoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol is Cc1ccccc1C(OCC(O)CSc1nnc2sc3ccccc3n12)c1ccccc1.

What is the InChIKey of 1-[(2-methylphenyl)-phenylmethoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol?

The InChIKey is KKUMLKJTDUEYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S2/c1-17-9-5-6-12-20(17)23(18-10-3-2-4-11-18)30-15-19(29)16-31-24-26-27-25-28(24)21-13-7-8-14-22(21)32-25/h2-14,19,23,29H,15-16H2,1H3.

What are the key properties of 1-[(2-methylphenyl)-phenylmethoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol?

1-[(2-methylphenyl)-phenylmethoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol has a molecular weight of 461.61 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-methylphenyl)-phenylmethoxy]-3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 74616304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).