6-(2-methoxyphenyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)

C28H29F6N5O5S — CID 155831418

About 6-(2-methoxyphenyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)

6-(2-methoxyphenyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831418) has the molecular formula C28H29F6N5O5S and a molecular weight of 661.63 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-(2-methoxyphenyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155831418
• Molecular Formula: C28H29F6N5O5S
• Molecular Weight: 661.63 g/mol
• Exact Mass: 661.18
• IUPAC Name: 6-(2-methoxyphenyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccccc1-c1ccc2c(C3CN(Cc4ccc(C)s4)CCN3C)nnn2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27N5OS.2C2HF3O2/c1-17-8-10-19(31-17)15-28-13-12-27(2)22(16-28)24-21-11-9-18(14-29(21)26-25-24)20-6-4-5-7-23(20)30-3;2*3-2(4,5)1(6)7/h4-11,14,22H,12-13,15-16H2,1-3H3;2*(H,6,7)
• InChIKey: NGGJGHKLANRKEG-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 120.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.63
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-(2-methoxyphenyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155831418) is 6-(2-methoxyphenyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6-(2-methoxyphenyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-(2-methoxyphenyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) is COc1ccccc1-c1ccc2c(C3CN(Cc4ccc(C)s4)CCN3C)nnn2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-(2-methoxyphenyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NGGJGHKLANRKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS.2C2HF3O2/c1-17-8-10-19(31-17)15-28-13-12-27(2)22(16-28)24-21-11-9-18(14-29(21)26-25-24)20-6-4-5-7-23(20)30-3;2*3-2(4,5)1(6)7/h4-11,14,22H,12-13,15-16H2,1-3H3;2*(H,6,7).

What are the key properties of 6-(2-methoxyphenyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid)?

6-(2-methoxyphenyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 661.63 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-methoxyphenyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).