5-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C29H29N5OS — CID 4092559

About 5-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 4092559) has the molecular formula C29H29N5OS and a molecular weight of 495.65 g/mol. Its IUPAC name is 5-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 4092559
• Molecular Formula: C29H29N5OS
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.21
• IUPAC Name: 5-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: Cc1ccc(C(c2sc3ncnn3c2O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
• InChI: InChI=1S/C29H29N5OS/c1-21-12-14-24(15-13-21)26(27-28(35)34-29(36-27)30-20-31-34)33-18-16-32(17-19-33)25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,20,25-26,35H,16-19H2,1H3
• InChIKey: GWCKRJRTGQZBJK-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 56.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The IUPAC name of 5-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 4092559) is 5-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

What is the SMILES notation for 5-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The canonical SMILES for 5-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1ccc(C(c2sc3ncnn3c2O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.

What is the InChIKey of 5-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The InChIKey is GWCKRJRTGQZBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5OS/c1-21-12-14-24(15-13-21)26(27-28(35)34-29(36-27)30-20-31-34)33-18-16-32(17-19-33)25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,20,25-26,35H,16-19H2,1H3.

What are the key properties of 5-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

5-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 495.65 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-benzhydrylpiperazin-1-yl)-(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 4092559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).