3,5-dimethyl-1-[[(2S)-1-(2-thiophen-2-ylethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole

C15H22N4S — CID 95305451

IUPAC3,5-dimethyl-1-[[(2S)-1-(2-thiophen-2-ylethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
SMILESCc1nc(C)n(C[C@@H]2CCCN2CCc2cccs2)n1
InChIInChI=1S/C15H22N4S/c1-12-16-13(2)19(17-12)11-14-5-3-8-18(14)9-7-15-6-4-10-20-15/h4,6,10,14H,3,5,7-9,11H2,1-2H3/t14-/m0/s1
InChIKeyJHQQXWRIJKCKPP-AWEZNQCLSA-N
MW290.44 g/mol
LogP2.66
Rot. Bonds5

About 3,5-dimethyl-1-[[(2S)-1-(2-thiophen-2-ylethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole

3,5-dimethyl-1-[[(2S)-1-(2-thiophen-2-ylethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole (PubChem CID 95305451) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is 3,5-dimethyl-1-[[(2S)-1-(2-thiophen-2-ylethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dimethyl-1-[[(2S)-1-(2-thiophen-2-ylethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
PubChem CID95305451
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC Name3,5-dimethyl-1-[[(2S)-1-(2-thiophen-2-ylethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
SMILESCc1nc(C)n(C[C@@H]2CCCN2CCc2cccs2)n1
InChIInChI=1S/C15H22N4S/c1-12-16-13(2)19(17-12)11-14-5-3-8-18(14)9-7-15-6-4-10-20-15/h4,6,10,14H,3,5,7-9,11H2,1-2H3/t14-/m0/s1
InChIKeyJHQQXWRIJKCKPP-AWEZNQCLSA-N
XLogP2.66
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,5-dimethyl-1-[[(2S)-1-(2-thiophen-2-ylethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole with MolForge

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Related Compounds

1-[[(2S)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2,4-triazole
CID 95333562
4-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
CID 95310535
2-(chloromethyl)-1-(2-thiophen-2-ylethyl)piperidine
CID 63775037
2-(3-bromopropyl)-1-(2-thiophen-2-ylethyl)pyrrolidine
CID 80690784
4-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]butanenitrile
CID 95352436
4-[[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 95292974
5-[[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 95305610
2-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-1,3-benzoxazole
CID 95978858
ethyl 1-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxylate
CID 55236129
5-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 95308402
5-[[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-phenyltetrazole
CID 95293291
2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 95750486

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[[(2S)-1-(2-thiophen-2-ylethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 3,5-dimethyl-1-[[(2S)-1-(2-thiophen-2-ylethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole (CID 95305451) is 3,5-dimethyl-1-[[(2S)-1-(2-thiophen-2-ylethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 3,5-dimethyl-1-[[(2S)-1-(2-thiophen-2-ylethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 3,5-dimethyl-1-[[(2S)-1-(2-thiophen-2-ylethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole is Cc1nc(C)n(C[C@@H]2CCCN2CCc2cccs2)n1.
What is the InChIKey of 3,5-dimethyl-1-[[(2S)-1-(2-thiophen-2-ylethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The InChIKey is JHQQXWRIJKCKPP-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22N4S/c1-12-16-13(2)19(17-12)11-14-5-3-8-18(14)9-7-15-6-4-10-20-15/h4,6,10,14H,3,5,7-9,11H2,1-2H3/t14-/m0/s1.
What are the key properties of 3,5-dimethyl-1-[[(2S)-1-(2-thiophen-2-ylethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole?
3,5-dimethyl-1-[[(2S)-1-(2-thiophen-2-ylethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole has a molecular weight of 290.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[[(2S)-1-(2-thiophen-2-ylethyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 95305451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).