4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid

C21H25F3N6O2 — CID 154885616

IUPAC4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cn(C3CCN(Cc4cc(C)[nH]n4)CC3)nn2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N6.C2HF3O2/c1-14-3-5-16(6-4-14)19-13-25(23-22-19)18-7-9-24(10-8-18)12-17-11-15(2)20-21-17;3-2(4,5)1(6)7/h3-6,11,13,18H,7-10,12H2,1-2H3,(H,20,21);(H,6,7)
InChIKeyXKHIVUOTJHHCJX-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.76
Rot. Bonds4

About 4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid

4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid (PubChem CID 154885616) has the molecular formula C21H25F3N6O2 and a molecular weight of 450.47 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid
PubChem CID154885616
Molecular FormulaC21H25F3N6O2
Molecular Weight450.47 g/mol
Exact Mass450.20
IUPAC Name4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(-c2cn(C3CCN(Cc4cc(C)[nH]n4)CC3)nn2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N6.C2HF3O2/c1-14-3-5-16(6-4-14)19-13-25(23-22-19)18-7-9-24(10-8-18)12-17-11-15(2)20-21-17;3-2(4,5)1(6)7/h3-6,11,13,18H,7-10,12H2,1-2H3,(H,20,21);(H,6,7)
InChIKeyXKHIVUOTJHHCJX-UHFFFAOYSA-N
XLogP3.76
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid (CID 154885616) is 4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid is Cc1ccc(-c2cn(C3CCN(Cc4cc(C)[nH]n4)CC3)nn2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is XKHIVUOTJHHCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6.C2HF3O2/c1-14-3-5-16(6-4-14)19-13-25(23-22-19)18-7-9-24(10-8-18)12-17-11-15(2)20-21-17;3-2(4,5)1(6)7/h3-6,11,13,18H,7-10,12H2,1-2H3,(H,20,21);(H,6,7).
What are the key properties of 4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid?
4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 450.47 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).