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

C17H22N4O — CID 53192378

IUPAC1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one
SMILESCc1nc(C2CCN(C(=O)CCc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C17H22N4O/c1-13-18-17(20-19-13)15-9-11-21(12-10-15)16(22)8-7-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3,(H,18,19,20)
InChIKeyZRNWKHZTEFPKLD-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.45
Rot. Bonds4

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

1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 53192378) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one
PubChem CID53192378
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one
SMILESCc1nc(C2CCN(C(=O)CCc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C17H22N4O/c1-13-18-17(20-19-13)15-9-11-21(12-10-15)16(22)8-7-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3,(H,18,19,20)
InChIKeyZRNWKHZTEFPKLD-UHFFFAOYSA-N
XLogP2.45
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one (CID 53192378) is 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one is Cc1nc(C2CCN(C(=O)CCc3ccccc3)CC2)n[nH]1.
What is the InChIKey of 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is ZRNWKHZTEFPKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-13-18-17(20-19-13)15-9-11-21(12-10-15)16(22)8-7-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3,(H,18,19,20).
What are the key properties of 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one?
1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 298.39 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 53192378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).