2-[[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride

C16H23ClN4OS — CID 154895788

IUPAC2-[[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride
SMILESCl.OCCSc1nnc(CC2CCNCC2)n1-c1ccccc1
InChIInChI=1S/C16H22N4OS.ClH/c21-10-11-22-16-19-18-15(12-13-6-8-17-9-7-13)20(16)14-4-2-1-3-5-14;/h1-5,13,17,21H,6-12H2;1H
InChIKeyUDLDDXIPLXZGIX-UHFFFAOYSA-N
MW354.91 g/mol
LogP2.32
Rot. Bonds6

About 2-[[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride

2-[[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride (PubChem CID 154895788) has the molecular formula C16H23ClN4OS and a molecular weight of 354.91 g/mol. Its IUPAC name is 2-[[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride
PubChem CID154895788
Molecular FormulaC16H23ClN4OS
Molecular Weight354.91 g/mol
Exact Mass354.13
IUPAC Name2-[[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride
SMILESCl.OCCSc1nnc(CC2CCNCC2)n1-c1ccccc1
InChIInChI=1S/C16H22N4OS.ClH/c21-10-11-22-16-19-18-15(12-13-6-8-17-9-7-13)20(16)14-4-2-1-3-5-14;/h1-5,13,17,21H,6-12H2;1H
InChIKeyUDLDDXIPLXZGIX-UHFFFAOYSA-N
XLogP2.32
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.91
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride with MolForge

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Related Compounds

4-[[5-[[(2S)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 96580253
2-[[5-(cyclohexylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 91484468
1-phenyl-2-(piperidin-4-ylmethyl)benzimidazole
CID 14012865
[5-(cyclohexylmethyl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395849
4-[(1-benzyltetrazol-5-yl)methyl]piperidine
CID 84709168
3-butylsulfanyl-5-ethyl-4-phenyl-1,2,4-triazole
CID 17137295
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one;hydrochloride
CID 154891629
2-[[5-(aminomethyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride
CID 154903981
3-(2-piperidin-4-ylethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 105061340
4-[2-(4-phenyl-1,2,4-triazol-3-yl)ethyl]piperidine
CID 62709390
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
CID 50977284
3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 2978633

Frequently Asked Questions

What is the IUPAC name of 2-[[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride?
The IUPAC name of 2-[[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride (CID 154895788) is 2-[[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride.
What is the SMILES notation for 2-[[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride?
The canonical SMILES for 2-[[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride is Cl.OCCSc1nnc(CC2CCNCC2)n1-c1ccccc1.
What is the InChIKey of 2-[[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride?
The InChIKey is UDLDDXIPLXZGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS.ClH/c21-10-11-22-16-19-18-15(12-13-6-8-17-9-7-13)20(16)14-4-2-1-3-5-14;/h1-5,13,17,21H,6-12H2;1H.
What are the key properties of 2-[[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride?
2-[[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride has a molecular weight of 354.91 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride is sourced from PubChem (CID 154895788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).