6-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]hexan-1-ol;hydrochloride

C14H27ClN4OS — CID 154906626

IUPAC6-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]hexan-1-ol;hydrochloride
SMILESCl.Cn1c(SCCCCCCO)nnc1C1CCCNC1
InChIInChI=1S/C14H26N4OS.ClH/c1-18-13(12-7-6-8-15-11-12)16-17-14(18)20-10-5-3-2-4-9-19;/h12,15,19H,2-11H2,1H3;1H
InChIKeyCEZWYABRRJSFPM-UHFFFAOYSA-N
MW334.92 g/mol
LogP2.35
Rot. Bonds8

About 6-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]hexan-1-ol;hydrochloride

6-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]hexan-1-ol;hydrochloride (PubChem CID 154906626) has the molecular formula C14H27ClN4OS and a molecular weight of 334.92 g/mol. Its IUPAC name is 6-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]hexan-1-ol;hydrochloride.

Molecular Properties

Compound Name6-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]hexan-1-ol;hydrochloride
PubChem CID154906626
Molecular FormulaC14H27ClN4OS
Molecular Weight334.92 g/mol
Exact Mass334.16
IUPAC Name6-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]hexan-1-ol;hydrochloride
SMILESCl.Cn1c(SCCCCCCO)nnc1C1CCCNC1
InChIInChI=1S/C14H26N4OS.ClH/c1-18-13(12-7-6-8-15-11-12)16-17-14(18)20-10-5-3-2-4-9-19;/h12,15,19H,2-11H2,1H3;1H
InChIKeyCEZWYABRRJSFPM-UHFFFAOYSA-N
XLogP2.35
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.92
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]hexan-1-ol;hydrochloride with MolForge

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Related Compounds

6-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol
CID 126440803
3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 126433718
(3R)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 126447370
(3R)-3-[4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 126446949
(3R)-3-[4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 126441913
2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride
CID 154904171
N,N-diethyl-2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide;hydrochloride
CID 154906350
N-cyclopropyl-2-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126439922
2-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 126452046
2-methyl-5-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,4-thiadiazole
CID 121496030
2-methyl-5-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-thiadiazole
CID 126426132
(3R)-3-[5-[2-(benzenesulfonyl)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 126428472

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]hexan-1-ol;hydrochloride?
The IUPAC name of 6-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]hexan-1-ol;hydrochloride (CID 154906626) is 6-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]hexan-1-ol;hydrochloride.
What is the SMILES notation for 6-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]hexan-1-ol;hydrochloride?
The canonical SMILES for 6-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]hexan-1-ol;hydrochloride is Cl.Cn1c(SCCCCCCO)nnc1C1CCCNC1.
What is the InChIKey of 6-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]hexan-1-ol;hydrochloride?
The InChIKey is CEZWYABRRJSFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4OS.ClH/c1-18-13(12-7-6-8-15-11-12)16-17-14(18)20-10-5-3-2-4-9-19;/h12,15,19H,2-11H2,1H3;1H.
What are the key properties of 6-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]hexan-1-ol;hydrochloride?
6-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]hexan-1-ol;hydrochloride has a molecular weight of 334.92 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]hexan-1-ol;hydrochloride is sourced from PubChem (CID 154906626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).