4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-3-ol

C24H21F2N7O3S — CID 142552218

About 4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-3-ol

4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-3-ol (PubChem CID 142552218) has the molecular formula C24H21F2N7O3S and a molecular weight of 525.54 g/mol. Its IUPAC name is 4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-3-ol.

Molecular Properties

• Compound Name: 4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-3-ol
• PubChem CID: 142552218
• Molecular Formula: C24H21F2N7O3S
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.14
• IUPAC Name: 4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-3-ol
• SMILES: Cc1nc2ccc(-n3ncnc3C3CC(n4cc(-c5cc(F)cc(F)c5)nn4)C(O)C(CO)O3)cc2s1
• InChI: InChI=1S/C24H21F2N7O3S/c1-12-29-17-3-2-16(7-22(17)37-12)33-24(27-11-28-33)20-8-19(23(35)21(10-34)36-20)32-9-18(30-31-32)13-4-14(25)6-15(26)5-13/h2-7,9,11,19-21,23,34-35H,8,10H2,1H3
• InChIKey: PQHLILDEJHLSHD-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 124.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-3-ol?

The IUPAC name of 4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-3-ol (CID 142552218) is 4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-3-ol.

What is the SMILES notation for 4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-3-ol?

The canonical SMILES for 4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-3-ol is Cc1nc2ccc(-n3ncnc3C3CC(n4cc(-c5cc(F)cc(F)c5)nn4)C(O)C(CO)O3)cc2s1.

What is the InChIKey of 4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-3-ol?

The InChIKey is PQHLILDEJHLSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N7O3S/c1-12-29-17-3-2-16(7-22(17)37-12)33-24(27-11-28-33)20-8-19(23(35)21(10-34)36-20)32-9-18(30-31-32)13-4-14(25)6-15(26)5-13/h2-7,9,11,19-21,23,34-35H,8,10H2,1H3.

What are the key properties of 4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-3-ol?

4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-3-ol has a molecular weight of 525.54 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]oxan-3-ol is sourced from PubChem (CID 142552218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).