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

C16H20N4O — CID 110196467

IUPAC1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2nc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C16H20N4O/c1-12(21)20-9-7-13(8-10-20)11-15-17-16(19-18-15)14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3,(H,17,18,19)
InChIKeyPRSJFQIIBUWLSG-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.27
Rot. Bonds3

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

1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 110196467) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]ethanone
PubChem CID110196467
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Cc2nc(-c3ccccc3)n[nH]2)CC1
InChIInChI=1S/C16H20N4O/c1-12(21)20-9-7-13(8-10-20)11-15-17-16(19-18-15)14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3,(H,17,18,19)
InChIKeyPRSJFQIIBUWLSG-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]ethanone (CID 110196467) is 1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(Cc2nc(-c3ccccc3)n[nH]2)CC1.
What is the InChIKey of 1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is PRSJFQIIBUWLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-12(21)20-9-7-13(8-10-20)11-15-17-16(19-18-15)14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3,(H,17,18,19).
What are the key properties of 1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]ethanone?
1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 284.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 110196467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).