4-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine

C15H27N5S — CID 126436494

IUPAC4-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine
SMILESCCN1CCC[C@@H]1CSc1nnc(C2CCNCC2)n1C
InChIInChI=1S/C15H27N5S/c1-3-20-10-4-5-13(20)11-21-15-18-17-14(19(15)2)12-6-8-16-9-7-12/h12-13,16H,3-11H2,1-2H3/t13-/m1/s1
InChIKeyBMGDEZPRLXFWLH-CYBMUJFWSA-N
MW309.48 g/mol
LogP1.86
Rot. Bonds5

About 4-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine

4-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine (PubChem CID 126436494) has the molecular formula C15H27N5S and a molecular weight of 309.48 g/mol. Its IUPAC name is 4-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name4-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine
PubChem CID126436494
Molecular FormulaC15H27N5S
Molecular Weight309.48 g/mol
Exact Mass309.20
IUPAC Name4-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine
SMILESCCN1CCC[C@@H]1CSc1nnc(C2CCNCC2)n1C
InChIInChI=1S/C15H27N5S/c1-3-20-10-4-5-13(20)11-21-15-18-17-14(19(15)2)12-6-8-16-9-7-12/h12-13,16H,3-11H2,1-2H3/t13-/m1/s1
InChIKeyBMGDEZPRLXFWLH-CYBMUJFWSA-N
XLogP1.86
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine with MolForge

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Related Compounds

(5S)-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]oxolan-2-one
CID 126439857
3-ethyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4,5-dihydro-1,2-oxazole;hydrochloride
CID 154905837
acetic acid;3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 154906346
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154906774
2-methyl-5-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazine;hydrochloride
CID 154904115
4-[4-methyl-5-(2-phenylmethoxyethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 121497540
3-[(1-ethylpyrrolidin-2-yl)methyl]-5-piperidin-4-yl-1,2,4-oxadiazole
CID 115080670
5-(methoxymethyl)-3-[(4-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 121498480
2-[(4-methyl-5-piperidin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone;hydrochloride
CID 154904171
2-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine
CID 126449868
3-[[4-methyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 126433718
(3R)-3-[4-methyl-5-(2-pyrazol-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 126441913

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 4-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine (CID 126436494) is 4-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 4-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 4-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine is CCN1CCC[C@@H]1CSc1nnc(C2CCNCC2)n1C.
What is the InChIKey of 4-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine?
The InChIKey is BMGDEZPRLXFWLH-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H27N5S/c1-3-20-10-4-5-13(20)11-21-15-18-17-14(19(15)2)12-6-8-16-9-7-12/h12-13,16H,3-11H2,1-2H3/t13-/m1/s1.
What are the key properties of 4-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine?
4-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine has a molecular weight of 309.48 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(2R)-1-ethylpyrrolidin-2-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 126436494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).