4-(5-benzyl-1H-1,2,4-triazol-3-yl)piperidine;2,2,2-trifluoroacetic acid

C16H19F3N4O2 — CID 21098307

IUPAC4-(5-benzyl-1H-1,2,4-triazol-3-yl)piperidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(Cc2nc(C3CCNCC3)n[nH]2)cc1
InChIInChI=1S/C14H18N4.C2HF3O2/c1-2-4-11(5-3-1)10-13-16-14(18-17-13)12-6-8-15-9-7-12;3-2(4,5)1(6)7/h1-5,12,15H,6-10H2,(H,16,17,18);(H,6,7)
InChIKeyYMYRTSCAUQDTOR-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.50
Rot. Bonds3

About 4-(5-benzyl-1H-1,2,4-triazol-3-yl)piperidine;2,2,2-trifluoroacetic acid

4-(5-benzyl-1H-1,2,4-triazol-3-yl)piperidine;2,2,2-trifluoroacetic acid (PubChem CID 21098307) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is 4-(5-benzyl-1H-1,2,4-triazol-3-yl)piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(5-benzyl-1H-1,2,4-triazol-3-yl)piperidine;2,2,2-trifluoroacetic acid
PubChem CID21098307
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC Name4-(5-benzyl-1H-1,2,4-triazol-3-yl)piperidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(Cc2nc(C3CCNCC3)n[nH]2)cc1
InChIInChI=1S/C14H18N4.C2HF3O2/c1-2-4-11(5-3-1)10-13-16-14(18-17-13)12-6-8-15-9-7-12;3-2(4,5)1(6)7/h1-5,12,15H,6-10H2,(H,16,17,18);(H,6,7)
InChIKeyYMYRTSCAUQDTOR-UHFFFAOYSA-N
XLogP2.50
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-benzyl-1H-1,2,4-triazol-3-yl)piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(5-benzyl-1H-1,2,4-triazol-3-yl)piperidine;2,2,2-trifluoroacetic acid (CID 21098307) is 4-(5-benzyl-1H-1,2,4-triazol-3-yl)piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(5-benzyl-1H-1,2,4-triazol-3-yl)piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(5-benzyl-1H-1,2,4-triazol-3-yl)piperidine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(Cc2nc(C3CCNCC3)n[nH]2)cc1.
What is the InChIKey of 4-(5-benzyl-1H-1,2,4-triazol-3-yl)piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is YMYRTSCAUQDTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4.C2HF3O2/c1-2-4-11(5-3-1)10-13-16-14(18-17-13)12-6-8-15-9-7-12;3-2(4,5)1(6)7/h1-5,12,15H,6-10H2,(H,16,17,18);(H,6,7).
What are the key properties of 4-(5-benzyl-1H-1,2,4-triazol-3-yl)piperidine;2,2,2-trifluoroacetic acid?
4-(5-benzyl-1H-1,2,4-triazol-3-yl)piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 356.35 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzyl-1H-1,2,4-triazol-3-yl)piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21098307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).