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

C26H28F3N5O3S — CID 171693311

IUPAC6-(2-methoxyphenyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1-c1ccc2c(C3CN(Cc4ccc(C)s4)CCN3C)nnn2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N5OS.C2HF3O2/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;3-2(4,5)1(6)7/h4-11,14,22H,12-13,15-16H2,1-3H3;(H,6,7)
InChIKeyIEFXXVLZSDUZKN-UHFFFAOYSA-N
MW547.60 g/mol
LogP4.90
Rot. Bonds5

About 6-(2-methoxyphenyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;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;2,2,2-trifluoroacetic acid (PubChem CID 171693311) has the molecular formula C26H28F3N5O3S and a molecular weight of 547.60 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;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid
PubChem CID171693311
Molecular FormulaC26H28F3N5O3S
Molecular Weight547.60 g/mol
Exact Mass547.19
IUPAC Name6-(2-methoxyphenyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1-c1ccc2c(C3CN(Cc4ccc(C)s4)CCN3C)nnn2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N5OS.C2HF3O2/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;3-2(4,5)1(6)7/h4-11,14,22H,12-13,15-16H2,1-3H3;(H,6,7)
InChIKeyIEFXXVLZSDUZKN-UHFFFAOYSA-N
XLogP4.90
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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;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;2,2,2-trifluoroacetic acid (CID 171693311) is 6-(2-methoxyphenyl)-3-[1-methyl-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]triazolo[1,5-a]pyridine;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;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;2,2,2-trifluoroacetic acid is COc1ccccc1-c1ccc2c(C3CN(Cc4ccc(C)s4)CCN3C)nnn2c1.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;2,2,2-trifluoroacetic acid?
The InChIKey is IEFXXVLZSDUZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS.C2HF3O2/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;3-2(4,5)1(6)7/h4-11,14,22H,12-13,15-16H2,1-3H3;(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;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;2,2,2-trifluoroacetic acid has a molecular weight of 547.60 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).