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

C15H21F3N6 — CID 95291825

IUPAC3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole
SMILESCc1nc(C)n(C[C@@H]2CCCN2Cc2nccn2CC(F)(F)F)n1
InChIInChI=1S/C15H21F3N6/c1-11-20-12(2)24(21-11)8-13-4-3-6-22(13)9-14-19-5-7-23(14)10-15(16,17)18/h5,7,13H,3-4,6,8-10H2,1-2H3/t13-/m0/s1
InChIKeyGXNJETGWFXFURR-ZDUSSCGKSA-N
MW342.37 g/mol
LogP2.32
Rot. Bonds5

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

3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole (PubChem CID 95291825) has the molecular formula C15H21F3N6 and a molecular weight of 342.37 g/mol. Its IUPAC name is 3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole
PubChem CID95291825
Molecular FormulaC15H21F3N6
Molecular Weight342.37 g/mol
Exact Mass342.18
IUPAC Name3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole
SMILESCc1nc(C)n(C[C@@H]2CCCN2Cc2nccn2CC(F)(F)F)n1
InChIInChI=1S/C15H21F3N6/c1-11-20-12(2)24(21-11)8-13-4-3-6-22(13)9-14-19-5-7-23(14)10-15(16,17)18/h5,7,13H,3-4,6,8-10H2,1-2H3/t13-/m0/s1
InChIKeyGXNJETGWFXFURR-ZDUSSCGKSA-N
XLogP2.32
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-(1H-imidazol-1-yl)propan-2-amine
CID 56713810
1-propyl-1'-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H,1'H-2,2'-biimidazole
CID 70750230
N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-amine
CID 71928265
N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-N-methyl-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-amine
CID 71928295
3-ethyl-7-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 53562932
1-ethyl-5-{1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazol-2-yl}-1H-1,2,4-triazole
CID 56877055
5-Ethyl-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]tetrazole
CID 71879432
N-methyl-1-(1-methylimidazol-2-yl)-N-[(1-propyltetrazol-5-yl)methyl]methanamine
CID 71943990
3-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 72848835
1-[[1-(Difluoromethyl)imidazol-2-yl]methyl]-5-ethyltetrazole
CID 84586024
1-butyl-5-[(1S)-1-(2-methylimidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole
CID 97452482
3-cyclopentyl-5-[(2S)-2-(2-methylimidazol-1-yl)propyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 97452761

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole (CID 95291825) is 3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole is Cc1nc(C)n(C[C@@H]2CCCN2Cc2nccn2CC(F)(F)F)n1.
What is the InChIKey of 3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The InChIKey is GXNJETGWFXFURR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21F3N6/c1-11-20-12(2)24(21-11)8-13-4-3-6-22(13)9-14-19-5-7-23(14)10-15(16,17)18/h5,7,13H,3-4,6,8-10H2,1-2H3/t13-/m0/s1.
What are the key properties of 3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole?
3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole has a molecular weight of 342.37 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[[(2S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 95291825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).