3-[1-[2-(3-benzylimidazol-4-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid

C21H23F3N6O4 — CID 166239968

IUPAC3-[1-[2-(3-benzylimidazol-4-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cncn1Cc1ccccc1)N1CCC(c2n[nH]c(=O)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N6O2.C2HF3O2/c26-17(24-8-6-15(7-9-24)18-21-19(27)23-22-18)10-16-11-20-13-25(16)12-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,11,13,15H,6-10,12H2,(H2,21,22,23,27);(H,6,7)
InChIKeyBEQYQFGKYWBTFK-UHFFFAOYSA-N
MW480.45 g/mol
LogP1.92
Rot. Bonds5

About 3-[1-[2-(3-benzylimidazol-4-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid

3-[1-[2-(3-benzylimidazol-4-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 166239968) has the molecular formula C21H23F3N6O4 and a molecular weight of 480.45 g/mol. Its IUPAC name is 3-[1-[2-(3-benzylimidazol-4-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[1-[2-(3-benzylimidazol-4-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
PubChem CID166239968
Molecular FormulaC21H23F3N6O4
Molecular Weight480.45 g/mol
Exact Mass480.17
IUPAC Name3-[1-[2-(3-benzylimidazol-4-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1cncn1Cc1ccccc1)N1CCC(c2n[nH]c(=O)[nH]2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N6O2.C2HF3O2/c26-17(24-8-6-15(7-9-24)18-21-19(27)23-22-18)10-16-11-20-13-25(16)12-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,11,13,15H,6-10,12H2,(H2,21,22,23,27);(H,6,7)
InChIKeyBEQYQFGKYWBTFK-UHFFFAOYSA-N
XLogP1.92
TPSA136.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[1-[2-(3-benzylimidazol-4-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3-benzylimidazol-4-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[1-[2-(3-benzylimidazol-4-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid (CID 166239968) is 3-[1-[2-(3-benzylimidazol-4-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[1-[2-(3-benzylimidazol-4-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[1-[2-(3-benzylimidazol-4-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid is O=C(Cc1cncn1Cc1ccccc1)N1CCC(c2n[nH]c(=O)[nH]2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[1-[2-(3-benzylimidazol-4-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is BEQYQFGKYWBTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2.C2HF3O2/c26-17(24-8-6-15(7-9-24)18-21-19(27)23-22-18)10-16-11-20-13-25(16)12-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,11,13,15H,6-10,12H2,(H2,21,22,23,27);(H,6,7).
What are the key properties of 3-[1-[2-(3-benzylimidazol-4-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid?
3-[1-[2-(3-benzylimidazol-4-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 480.45 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3-benzylimidazol-4-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166239968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).