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

C17H21ClN4O2 — CID 138034559

IUPAC1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
SMILESCc1nc(CC(=O)N2CCC(C(O)c3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C17H21ClN4O2/c1-11-19-15(21-20-11)10-16(23)22-8-6-13(7-9-22)17(24)12-2-4-14(18)5-3-12/h2-5,13,17,24H,6-10H2,1H3,(H,19,20,21)
InChIKeyHQHJRYRLJPCTIO-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.28
Rot. Bonds4

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

1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone (PubChem CID 138034559) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
PubChem CID138034559
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
SMILESCc1nc(CC(=O)N2CCC(C(O)c3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C17H21ClN4O2/c1-11-19-15(21-20-11)10-16(23)22-8-6-13(7-9-22)17(24)12-2-4-14(18)5-3-12/h2-5,13,17,24H,6-10H2,1H3,(H,19,20,21)
InChIKeyHQHJRYRLJPCTIO-UHFFFAOYSA-N
XLogP2.28
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Related Compounds

2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone
CID 124619104
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-cyclopentylethanone
CID 111112309
4-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]pentan-1-one
CID 120562532
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 111112276
(2S)-2-amino-1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]propan-1-one
CID 119321782
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-piperidin-3-ylbutan-1-one
CID 119780448
1-(4-ethyl-4-hydroxypiperidin-1-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
CID 138034638
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-ethoxypropan-1-one
CID 111112283
1-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(3-methyl-4-pyridinyl)ethanone
CID 124618206
2-(2,6-dichlorophenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 55589570
4-[(4-chlorophenyl)-hydroxymethyl]-N-prop-2-ynylpiperidine-1-carboxamide
CID 111111196
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 111434266

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone (CID 138034559) is 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone is Cc1nc(CC(=O)N2CCC(C(O)c3ccc(Cl)cc3)CC2)n[nH]1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The InChIKey is HQHJRYRLJPCTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-11-19-15(21-20-11)10-16(23)22-8-6-13(7-9-22)17(24)12-2-4-14(18)5-3-12/h2-5,13,17,24H,6-10H2,1H3,(H,19,20,21).
What are the key properties of 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone has a molecular weight of 348.83 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 138034559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).