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

C13H17F3N6O — CID 128980077

IUPAC5-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2nccn2CC(F)(F)F)C1
InChIInChI=1S/C13H17F3N6O/c1-23-9-4-10(12-18-8-19-20-12)22(5-9)6-11-17-2-3-21(11)7-13(14,15)16/h2-3,8-10H,4-7H2,1H3,(H,18,19,20)/t9-,10+/m1/s1
InChIKeyUBSRUSXBMLYCRX-ZJUUUORDSA-N
MW330.31 g/mol
LogP1.53
Rot. Bonds5

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

5-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole (PubChem CID 128980077) has the molecular formula C13H17F3N6O and a molecular weight of 330.31 g/mol. Its IUPAC name is 5-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
PubChem CID128980077
Molecular FormulaC13H17F3N6O
Molecular Weight330.31 g/mol
Exact Mass330.14
IUPAC Name5-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2nccn2CC(F)(F)F)C1
InChIInChI=1S/C13H17F3N6O/c1-23-9-4-10(12-18-8-19-20-12)22(5-9)6-11-17-2-3-21(11)7-13(14,15)16/h2-3,8-10H,4-7H2,1H3,(H,18,19,20)/t9-,10+/m1/s1
InChIKeyUBSRUSXBMLYCRX-ZJUUUORDSA-N
XLogP1.53
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
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
3-(1-methylimidazol-2-yl)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
CID 114529751
5-[(2S,4R)-1-(2-imidazol-1-ylethyl)-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128329446

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 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) is 5-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2nccn2CC(F)(F)F)C1.
What is the InChIKey of 5-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
The InChIKey is UBSRUSXBMLYCRX-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H17F3N6O/c1-23-9-4-10(12-18-8-19-20-12)22(5-9)6-11-17-2-3-21(11)7-13(14,15)16/h2-3,8-10H,4-7H2,1H3,(H,18,19,20)/t9-,10+/m1/s1.
What are the key properties of 5-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
5-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole has a molecular weight of 330.31 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4R)-4-methoxy-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 128980077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).