5-[(3,4-difluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C16H16F2N4OS — CID 16807642

About 5-[(3,4-difluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(3,4-difluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 16807642) has the molecular formula C16H16F2N4OS and a molecular weight of 350.39 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(3,4-difluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 16807642
• Molecular Formula: C16H16F2N4OS
• Molecular Weight: 350.39 g/mol
• Exact Mass: 350.10
• IUPAC Name: 5-[(3,4-difluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: Cc1nc2sc(C(c3ccc(F)c(F)c3)N3CCCC3)c(O)n2n1
• InChI: InChI=1S/C16H16F2N4OS/c1-9-19-16-22(20-9)15(23)14(24-16)13(21-6-2-3-7-21)10-4-5-11(17)12(18)8-10/h4-5,8,13,23H,2-3,6-7H2,1H3
• InChIKey: JIHDFVPSGMGRDK-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 53.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.39
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[(3,4-difluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 16807642) is 5-[(3,4-difluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

The canonical SMILES for 5-[(3,4-difluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc(C(c3ccc(F)c(F)c3)N3CCCC3)c(O)n2n1.

What is the InChIKey of 5-[(3,4-difluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The InChIKey is JIHDFVPSGMGRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4OS/c1-9-19-16-22(20-9)15(23)14(24-16)13(21-6-2-3-7-21)10-4-5-11(17)12(18)8-10/h4-5,8,13,23H,2-3,6-7H2,1H3.

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

5-[(3,4-difluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 350.39 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-difluorophenyl)-pyrrolidin-1-ylmethyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 16807642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).