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

C14H19F3N6O — CID 128980074

IUPAC3-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(Cc2nccn2CC(F)(F)F)C1
InChIInChI=1S/C14H19F3N6O/c1-9-19-13(21-20-9)11-5-10(24-2)6-23(11)7-12-18-3-4-22(12)8-14(15,16)17/h3-4,10-11H,5-8H2,1-2H3,(H,19,20,21)/t10-,11+/m1/s1
InChIKeyZRPSMSGSLTXBLD-MNOVXSKESA-N
MW344.34 g/mol
LogP1.83
Rot. Bonds5

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

3-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole (PubChem CID 128980074) has the molecular formula C14H19F3N6O and a molecular weight of 344.34 g/mol. Its IUPAC name is 3-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
PubChem CID128980074
Molecular FormulaC14H19F3N6O
Molecular Weight344.34 g/mol
Exact Mass344.16
IUPAC Name3-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(Cc2nccn2CC(F)(F)F)C1
InChIInChI=1S/C14H19F3N6O/c1-9-19-13(21-20-9)11-5-10(24-2)6-23(11)7-12-18-3-4-22(12)8-14(15,16)17/h3-4,10-11H,5-8H2,1-2H3,(H,19,20,21)/t10-,11+/m1/s1
InChIKeyZRPSMSGSLTXBLD-MNOVXSKESA-N
XLogP1.83
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128980077
5-[(2S,4R)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
CID 132375087
2-[[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazole
CID 137887105
N-[[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]methyl]-N-methyl-3-(2-methylimidazol-1-yl)propan-1-amine
CID 137971049
1-[3-[(2R,4S)-4-fluoropyrrolidin-2-yl]-1H-1,2,4-triazol-5-yl]-N-methyl-N-[(1-propan-2-ylimidazol-2-yl)methyl]methanamine
CID 154783588
5-[(2R,3R)-3-(imidazol-1-ylmethyl)oxolan-2-yl]-N-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-amine
CID 167847471
3-[imidazol-1-yl-[(2S)-oxetan-2-yl]methyl]-5-methyl-1H-1,2,4-triazole
CID 169090811
5-[2-[1-(2-methoxyethyl)imidazol-2-yl]ethyl]-1H-1,2,4-triazole
CID 173073541
5-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole
CID 77088644
5-{1-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole
CID 91828953
3-[(2S)-1-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
CID 99936743
3-[(2R)-1-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole
CID 99936744

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole (CID 128980074) is 3-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole is CO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(Cc2nccn2CC(F)(F)F)C1.
What is the InChIKey of 3-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is ZRPSMSGSLTXBLD-MNOVXSKESA-N. The full InChI is InChI=1S/C14H19F3N6O/c1-9-19-13(21-20-9)11-5-10(24-2)6-23(11)7-12-18-3-4-22(12)8-14(15,16)17/h3-4,10-11H,5-8H2,1-2H3,(H,19,20,21)/t10-,11+/m1/s1.
What are the key properties of 3-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole?
3-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 344.34 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 128980074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).