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

C18H24FN5O2S+2 — CID 7105085

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

5-[(R)-(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7105085) has the molecular formula C18H24FN5O2S+2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 5-[(R)-(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(R)-(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 7105085
• Molecular Formula: C18H24FN5O2S+2
• Molecular Weight: 393.49 g/mol
• Exact Mass: 393.16
• IUPAC Name: 5-[(R)-(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: Cc1nc2sc(C(c3cccc(F)c3)[NH+]3CC[NH+](CCO)CC3)c(O)n2n1
• InChI: InChI=1S/C18H22FN5O2S/c1-12-20-18-24(21-12)17(26)16(27-18)15(13-3-2-4-14(19)11-13)23-7-5-22(6-8-23)9-10-25/h2-4,11,15,25-26H,5-10H2,1H3/p+2
• InChIKey: JYUANOSAHGRZAS-UHFFFAOYSA-P
• XLogP: -1.19
• TPSA: 79.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.49
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[(R)-(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7105085) is 5-[(R)-(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

The canonical SMILES for 5-[(R)-(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc(C(c3cccc(F)c3)[NH+]3CC[NH+](CCO)CC3)c(O)n2n1.

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

The InChIKey is JYUANOSAHGRZAS-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H22FN5O2S/c1-12-20-18-24(21-12)17(26)16(27-18)15(13-3-2-4-14(19)11-13)23-7-5-22(6-8-23)9-10-25/h2-4,11,15,25-26H,5-10H2,1H3/p+2.

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

5-[(R)-(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 393.49 g/mol, XLogP of -1.19, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(R)-(3-fluorophenyl)-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7105085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).