2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride

C14H24ClN5OS — CID 154904171

IUPAC2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride
SMILESCl.Cn1c(SCC(=O)N2CCCC2)nnc1C1CCCNC1
InChIInChI=1S/C14H23N5OS.ClH/c1-18-13(11-5-4-6-15-9-11)16-17-14(18)21-10-12(20)19-7-2-3-8-19;/h11,15H,2-10H2,1H3;1H
InChIKeyHYDXAWIUERMERZ-UHFFFAOYSA-N
MW345.90 g/mol
LogP1.42
Rot. Bonds4

About 2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride

2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride (PubChem CID 154904171) has the molecular formula C14H24ClN5OS and a molecular weight of 345.90 g/mol. Its IUPAC name is 2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride.

Molecular Properties

Compound Name2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride
PubChem CID154904171
Molecular FormulaC14H24ClN5OS
Molecular Weight345.90 g/mol
Exact Mass345.14
IUPAC Name2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride
SMILESCl.Cn1c(SCC(=O)N2CCCC2)nnc1C1CCCNC1
InChIInChI=1S/C14H23N5OS.ClH/c1-18-13(11-5-4-6-15-9-11)16-17-14(18)21-10-12(20)19-7-2-3-8-19;/h11,15H,2-10H2,1H3;1H
InChIKeyHYDXAWIUERMERZ-UHFFFAOYSA-N
XLogP1.42
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N,N-diethyl-2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide;hydrochloride
CID 154906350
2-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 126452046
N-cyclopropyl-2-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126439922
2-[4-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9170917
3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 126433718
6-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]hexan-1-ol;hydrochloride
CID 154906626
6-[[4-methyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]hexan-1-ol
CID 126440803
(3R)-3-[4-methyl-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 126446949
2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide;hydrochloride
CID 154905416
(3R)-3-[4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 126441913
(3R)-3-[5-(5-fluoropentylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 126447370
acetic acid;3-[4-methyl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
CID 154907670

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride?
The IUPAC name of 2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride (CID 154904171) is 2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride.
What is the SMILES notation for 2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride?
The canonical SMILES for 2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride is Cl.Cn1c(SCC(=O)N2CCCC2)nnc1C1CCCNC1.
What is the InChIKey of 2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride?
The InChIKey is HYDXAWIUERMERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS.ClH/c1-18-13(11-5-4-6-15-9-11)16-17-14(18)21-10-12(20)19-7-2-3-8-19;/h11,15H,2-10H2,1H3;1H.
What are the key properties of 2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride?
2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride has a molecular weight of 345.90 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride is sourced from PubChem (CID 154904171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).