5-[(R)-(4-benzylpiperazine-1,4-diium-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C23H27N5OS+2 — CID 7104769

About 5-[(R)-(4-benzylpiperazine-1,4-diium-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(R)-(4-benzylpiperazine-1,4-diium-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7104769) has the molecular formula C23H27N5OS+2 and a molecular weight of 421.57 g/mol. Its IUPAC name is 5-[(R)-(4-benzylpiperazine-1,4-diium-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(R)-(4-benzylpiperazine-1,4-diium-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 7104769
• Molecular Formula: C23H27N5OS+2
• Molecular Weight: 421.57 g/mol
• Exact Mass: 421.19
• IUPAC Name: 5-[(R)-(4-benzylpiperazine-1,4-diium-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: Cc1nc2sc(C(c3ccccc3)[NH+]3CC[NH+](Cc4ccccc4)CC3)c(O)n2n1
• InChI: InChI=1S/C23H25N5OS/c1-17-24-23-28(25-17)22(29)21(30-23)20(19-10-6-3-7-11-19)27-14-12-26(13-15-27)16-18-8-4-2-5-9-18/h2-11,20,29H,12-16H2,1H3/p+2
• InChIKey: VJYUKFONJUTOSH-UHFFFAOYSA-P
• XLogP: 0.88
• TPSA: 59.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.57
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[(R)-(4-benzylpiperazine-1,4-diium-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7104769) is 5-[(R)-(4-benzylpiperazine-1,4-diium-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

The canonical SMILES for 5-[(R)-(4-benzylpiperazine-1,4-diium-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc(C(c3ccccc3)[NH+]3CC[NH+](Cc4ccccc4)CC3)c(O)n2n1.

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

The InChIKey is VJYUKFONJUTOSH-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H25N5OS/c1-17-24-23-28(25-17)22(29)21(30-23)20(19-10-6-3-7-11-19)27-14-12-26(13-15-27)16-18-8-4-2-5-9-18/h2-11,20,29H,12-16H2,1H3/p+2.

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

5-[(R)-(4-benzylpiperazine-1,4-diium-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 421.57 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(R)-(4-benzylpiperazine-1,4-diium-1-yl)-phenylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7104769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).