2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride

C19H24ClN5OS — CID 154888449

IUPAC2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride
SMILESCCc1nc(Cn2nc(C3CCNCC3)n(-c3ccccc3)c2=O)cs1.Cl
InChIInChI=1S/C19H23N5OS.ClH/c1-2-17-21-15(13-26-17)12-23-19(25)24(16-6-4-3-5-7-16)18(22-23)14-8-10-20-11-9-14;/h3-7,13-14,20H,2,8-12H2,1H3;1H
InChIKeyPSSXZDCQLPUZNV-UHFFFAOYSA-N
MW405.96 g/mol
LogP2.99
Rot. Bonds5

About 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride

2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride (PubChem CID 154888449) has the molecular formula C19H24ClN5OS and a molecular weight of 405.96 g/mol. Its IUPAC name is 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride.

Molecular Properties

Compound Name2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride
PubChem CID154888449
Molecular FormulaC19H24ClN5OS
Molecular Weight405.96 g/mol
Exact Mass405.14
IUPAC Name2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride
SMILESCCc1nc(Cn2nc(C3CCNCC3)n(-c3ccccc3)c2=O)cs1.Cl
InChIInChI=1S/C19H23N5OS.ClH/c1-2-17-21-15(13-26-17)12-23-19(25)24(16-6-4-3-5-7-16)18(22-23)14-8-10-20-11-9-14;/h3-7,13-14,20H,2,8-12H2,1H3;1H
InChIKeyPSSXZDCQLPUZNV-UHFFFAOYSA-N
XLogP2.99
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.96
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride 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 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride?
The IUPAC name of 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride (CID 154888449) is 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride.
What is the SMILES notation for 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride?
The canonical SMILES for 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride is CCc1nc(Cn2nc(C3CCNCC3)n(-c3ccccc3)c2=O)cs1.Cl.
What is the InChIKey of 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride?
The InChIKey is PSSXZDCQLPUZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS.ClH/c1-2-17-21-15(13-26-17)12-23-19(25)24(16-6-4-3-5-7-16)18(22-23)14-8-10-20-11-9-14;/h3-7,13-14,20H,2,8-12H2,1H3;1H.
What are the key properties of 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride?
2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride has a molecular weight of 405.96 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride is sourced from PubChem (CID 154888449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).