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

C16H19ClN4O — CID 128969749

IUPAC2-(2-chlorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCc1nc(C2CCCCN2C(=O)Cc2ccccc2Cl)n[nH]1
InChIInChI=1S/C16H19ClN4O/c1-11-18-16(20-19-11)14-8-4-5-9-21(14)15(22)10-12-6-2-3-7-13(12)17/h2-3,6-7,14H,4-5,8-10H2,1H3,(H,18,19,20)
InChIKeyXTPBPLZRJSNGKW-UHFFFAOYSA-N
MW318.81 g/mol
LogP3.06
Rot. Bonds3

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

2-(2-chlorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 128969749) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
PubChem CID128969749
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name2-(2-chlorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCc1nc(C2CCCCN2C(=O)Cc2ccccc2Cl)n[nH]1
InChIInChI=1S/C16H19ClN4O/c1-11-18-16(20-19-11)14-8-4-5-9-21(14)15(22)10-12-6-2-3-7-13(12)17/h2-3,6-7,14H,4-5,8-10H2,1H3,(H,18,19,20)
InChIKeyXTPBPLZRJSNGKW-UHFFFAOYSA-N
XLogP3.06
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (CID 128969749) is 2-(2-chlorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is Cc1nc(C2CCCCN2C(=O)Cc2ccccc2Cl)n[nH]1.
What is the InChIKey of 2-(2-chlorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is XTPBPLZRJSNGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-11-18-16(20-19-11)14-8-4-5-9-21(14)15(22)10-12-6-2-3-7-13(12)17/h2-3,6-7,14H,4-5,8-10H2,1H3,(H,18,19,20).
What are the key properties of 2-(2-chlorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
2-(2-chlorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 318.81 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 128969749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).