[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid

C21H23F3N4O3S — CID 154924519

IUPAC[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCc1cn(C2CCN(Cc3ccc(-c4ccccc4)s3)CC2)nn1
InChIInChI=1S/C19H22N4OS.C2HF3O2/c24-14-16-12-23(21-20-16)17-8-10-22(11-9-17)13-18-6-7-19(25-18)15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-7,12,17,24H,8-11,13-14H2;(H,6,7)
InChIKeyCCGYDPIODUMIRU-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.97
Rot. Bonds5

About [1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid

[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 154924519) has the molecular formula C21H23F3N4O3S and a molecular weight of 468.50 g/mol. Its IUPAC name is [1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID154924519
Molecular FormulaC21H23F3N4O3S
Molecular Weight468.50 g/mol
Exact Mass468.14
IUPAC Name[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCc1cn(C2CCN(Cc3ccc(-c4ccccc4)s3)CC2)nn1
InChIInChI=1S/C19H22N4OS.C2HF3O2/c24-14-16-12-23(21-20-16)17-8-10-22(11-9-17)13-18-6-7-19(25-18)15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-7,12,17,24H,8-11,13-14H2;(H,6,7)
InChIKeyCCGYDPIODUMIRU-UHFFFAOYSA-N
XLogP3.97
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (CID 154924519) is [1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OCc1cn(C2CCN(Cc3ccc(-c4ccccc4)s3)CC2)nn1.
What is the InChIKey of [1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is CCGYDPIODUMIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS.C2HF3O2/c24-14-16-12-23(21-20-16)17-8-10-22(11-9-17)13-18-6-7-19(25-18)15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-7,12,17,24H,8-11,13-14H2;(H,6,7).
What are the key properties of [1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?
[1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 468.50 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(5-phenylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154924519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).