3-[5-[2-(3-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride

C17H25ClN4O2S — CID 154909145

IUPAC3-[5-[2-(3-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
SMILESCOc1cccc(OCCSc2nnc(C3CCCNC3)n2C)c1.Cl
InChIInChI=1S/C17H24N4O2S.ClH/c1-21-16(13-5-4-8-18-12-13)19-20-17(21)24-10-9-23-15-7-3-6-14(11-15)22-2;/h3,6-7,11,13,18H,4-5,8-10,12H2,1-2H3;1H
InChIKeyVNCDXEDEUZFPGL-UHFFFAOYSA-N
MW384.93 g/mol
LogP2.88
Rot. Bonds7

About 3-[5-[2-(3-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride

3-[5-[2-(3-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride (PubChem CID 154909145) has the molecular formula C17H25ClN4O2S and a molecular weight of 384.93 g/mol. Its IUPAC name is 3-[5-[2-(3-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride.

Molecular Properties

Compound Name3-[5-[2-(3-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
PubChem CID154909145
Molecular FormulaC17H25ClN4O2S
Molecular Weight384.93 g/mol
Exact Mass384.14
IUPAC Name3-[5-[2-(3-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
SMILESCOc1cccc(OCCSc2nnc(C3CCCNC3)n2C)c1.Cl
InChIInChI=1S/C17H24N4O2S.ClH/c1-21-16(13-5-4-8-18-12-13)19-20-17(21)24-10-9-23-15-7-3-6-14(11-15)22-2;/h3,6-7,11,13,18H,4-5,8-10,12H2,1-2H3;1H
InChIKeyVNCDXEDEUZFPGL-UHFFFAOYSA-N
XLogP2.88
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.93
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[5-[2-(3-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride 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

(3R)-3-[4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 126441913
3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 126433718
2-methyl-6-[2-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyridine
CID 126433916
6-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]hexan-1-ol;hydrochloride
CID 154906626
(3R)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 126447370
(3R)-3-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 126428472
(3R)-3-[4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 126446949
6-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol
CID 126440803
(3R)-3-[5-[(2-fluoro-4,5-dimethoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 126450905
acetic acid;3-methoxy-2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 154884884
3-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 51237315
methyl 4-methoxy-3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 126451002

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride?
The IUPAC name of 3-[5-[2-(3-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride (CID 154909145) is 3-[5-[2-(3-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride.
What is the SMILES notation for 3-[5-[2-(3-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride?
The canonical SMILES for 3-[5-[2-(3-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride is COc1cccc(OCCSc2nnc(C3CCCNC3)n2C)c1.Cl.
What is the InChIKey of 3-[5-[2-(3-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride?
The InChIKey is VNCDXEDEUZFPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S.ClH/c1-21-16(13-5-4-8-18-12-13)19-20-17(21)24-10-9-23-15-7-3-6-14(11-15)22-2;/h3,6-7,11,13,18H,4-5,8-10,12H2,1-2H3;1H.
What are the key properties of 3-[5-[2-(3-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride?
3-[5-[2-(3-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride has a molecular weight of 384.93 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride is sourced from PubChem (CID 154909145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).