[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone

C16H19ClN4O — CID 51100695

IUPAC[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone
SMILESCCc1nc(C(=O)N2CCCCC2)nn1-c1ccccc1Cl
InChIInChI=1S/C16H19ClN4O/c1-2-14-18-15(16(22)20-10-6-3-7-11-20)19-21(14)13-9-5-4-8-12(13)17/h4-5,8-9H,2-3,6-7,10-11H2,1H3
InChIKeyYIHMBKQWMYEUDO-UHFFFAOYSA-N
MW318.81 g/mol
LogP3.11
Rot. Bonds3

About [1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone

[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone (PubChem CID 51100695) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone
PubChem CID51100695
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone
SMILESCCc1nc(C(=O)N2CCCCC2)nn1-c1ccccc1Cl
InChIInChI=1S/C16H19ClN4O/c1-2-14-18-15(16(22)20-10-6-3-7-11-20)19-21(14)13-9-5-4-8-12(13)17/h4-5,8-9H,2-3,6-7,10-11H2,1H3
InChIKeyYIHMBKQWMYEUDO-UHFFFAOYSA-N
XLogP3.11
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone (CID 51100695) is [1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone is CCc1nc(C(=O)N2CCCCC2)nn1-c1ccccc1Cl.
What is the InChIKey of [1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone?
The InChIKey is YIHMBKQWMYEUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-2-14-18-15(16(22)20-10-6-3-7-11-20)19-21(14)13-9-5-4-8-12(13)17/h4-5,8-9H,2-3,6-7,10-11H2,1H3.
What are the key properties of [1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone?
[1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone has a molecular weight of 318.81 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 51100695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).