3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine

C11H20N4S — CID 63459585

IUPAC3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine
SMILESCc1nnc(SCCC2CCCNC2)n1C
InChIInChI=1S/C11H20N4S/c1-9-13-14-11(15(9)2)16-7-5-10-4-3-6-12-8-10/h10,12H,3-8H2,1-2H3
InChIKeyXCMIAVUTACWHAZ-UHFFFAOYSA-N
MW240.38 g/mol
LogP1.61
Rot. Bonds4

About 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine

3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine (PubChem CID 63459585) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine.

Molecular Properties

Compound Name3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine
PubChem CID63459585
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine
SMILESCc1nnc(SCCC2CCCNC2)n1C
InChIInChI=1S/C11H20N4S/c1-9-13-14-11(15(9)2)16-7-5-10-4-3-6-12-8-10/h10,12H,3-8H2,1-2H3
InChIKeyXCMIAVUTACWHAZ-UHFFFAOYSA-N
XLogP1.61
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine
CID 62357888
2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine
CID 63460492
3-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine
CID 62355846
3-(2-piperidin-3-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 62357559
3-[2-(1-cyclopentyltetrazol-5-yl)sulfanylethyl]piperidine
CID 62357887
3,4-dimethyl-5-[[(2S)-pyrrolidin-2-yl]methylsulfanyl]-1,2,4-triazole
CID 102820369
3-[2-(2-methylphenyl)sulfanylethyl]piperidine
CID 62357221
3-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]piperidine
CID 62357214
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine?
The IUPAC name of 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine (CID 63459585) is 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine.
What is the SMILES notation for 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine?
The canonical SMILES for 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine is Cc1nnc(SCCC2CCCNC2)n1C.
What is the InChIKey of 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine?
The InChIKey is XCMIAVUTACWHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-9-13-14-11(15(9)2)16-7-5-10-4-3-6-12-8-10/h10,12H,3-8H2,1-2H3.
What are the key properties of 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine?
3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine has a molecular weight of 240.38 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]piperidine is sourced from PubChem (CID 63459585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).