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

C17H22N4O — CID 110203892

IUPAC1-[3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCC(Cc2nncn2-c2ccccc2)C1
InChIInChI=1S/C17H22N4O/c1-2-17(22)20-10-6-7-14(12-20)11-16-19-18-13-21(16)15-8-4-3-5-9-15/h3-5,8-9,13-14H,2,6-7,10-12H2,1H3
InChIKeyXMTWPNRANHOTQX-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.46
Rot. Bonds4

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

1-[3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one (PubChem CID 110203892) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one
PubChem CID110203892
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-[3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCC(Cc2nncn2-c2ccccc2)C1
InChIInChI=1S/C17H22N4O/c1-2-17(22)20-10-6-7-14(12-20)11-16-19-18-13-21(16)15-8-4-3-5-9-15/h3-5,8-9,13-14H,2,6-7,10-12H2,1H3
InChIKeyXMTWPNRANHOTQX-UHFFFAOYSA-N
XLogP2.46
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one (CID 110203892) is 1-[3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one is CCC(=O)N1CCCC(Cc2nncn2-c2ccccc2)C1.
What is the InChIKey of 1-[3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one?
The InChIKey is XMTWPNRANHOTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-2-17(22)20-10-6-7-14(12-20)11-16-19-18-13-21(16)15-8-4-3-5-9-15/h3-5,8-9,13-14H,2,6-7,10-12H2,1H3.
What are the key properties of 1-[3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one?
1-[3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 298.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110203892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).