3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid)

C28H27F9N6O6S — CID 155834119

About 3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid)

3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155834119) has the molecular formula C28H27F9N6O6S and a molecular weight of 746.61 g/mol. Its IUPAC name is 3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155834119
• Molecular Formula: C28H27F9N6O6S
• Molecular Weight: 746.61 g/mol
• Exact Mass: 746.16
• IUPAC Name: 3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2CCN(C)C(c3nnn4cc(-c5ccncc5)ccc34)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H24N6S.3C2HF3O2/c1-16-3-5-19(29-16)14-27-12-11-26(2)21(15-27)22-20-6-4-18(13-28(20)25-24-22)17-7-9-23-10-8-17;3*3-2(4,5)1(6)7/h3-10,13,21H,11-12,14-15H2,1-2H3;3*(H,6,7)
• InChIKey: DGPQQAKHTOWPTB-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 161.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.61
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid) (CID 155834119) is 3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCN(C)C(c3nnn4cc(-c5ccncc5)ccc34)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is DGPQQAKHTOWPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6S.3C2HF3O2/c1-16-3-5-19(29-16)14-27-12-11-26(2)21(15-27)22-20-6-4-18(13-28(20)25-24-22)17-7-9-23-10-8-17;3*3-2(4,5)1(6)7/h3-10,13,21H,11-12,14-15H2,1-2H3;3*(H,6,7).

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

3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 746.61 g/mol, XLogP of 5.55, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]-6-pyridin-4-yltriazolo[1,5-a]pyridine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).