1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one

C16H20N4O — CID 53192177

IUPAC1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCC(c2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C16H20N4O/c1-2-14(21)20-10-6-9-13(11-20)16-17-15(18-19-16)12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,17,18,19)
InChIKeyVVQJGZSUBYKWHW-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.59
Rot. Bonds3

About 1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one

1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one (PubChem CID 53192177) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
PubChem CID53192177
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCC(c2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C16H20N4O/c1-2-14(21)20-10-6-9-13(11-20)16-17-15(18-19-16)12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,17,18,19)
InChIKeyVVQJGZSUBYKWHW-UHFFFAOYSA-N
XLogP2.59
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one (CID 53192177) is 1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one is CCC(=O)N1CCCC(c2nc(-c3ccccc3)n[nH]2)C1.
What is the InChIKey of 1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
The InChIKey is VVQJGZSUBYKWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-2-14(21)20-10-6-9-13(11-20)16-17-15(18-19-16)12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,17,18,19).
What are the key properties of 1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one?
1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one has a molecular weight of 284.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 53192177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).