3-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridazine

C12H13F3N6O — CID 128975749

IUPAC3-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridazine
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(c2ccc(C(F)(F)F)nn2)C1
InChIInChI=1S/C12H13F3N6O/c1-22-7-4-8(11-16-6-17-20-11)21(5-7)10-3-2-9(18-19-10)12(13,14)15/h2-3,6-8H,4-5H2,1H3,(H,16,17,20)/t7-,8+/m1/s1
InChIKeyCZGKZHUAVZSQSM-SFYZADRCSA-N
MW314.27 g/mol
LogP1.58
Rot. Bonds3

About 3-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridazine

3-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridazine (PubChem CID 128975749) has the molecular formula C12H13F3N6O and a molecular weight of 314.27 g/mol. Its IUPAC name is 3-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridazine.

Molecular Properties

Compound Name3-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridazine
PubChem CID128975749
Molecular FormulaC12H13F3N6O
Molecular Weight314.27 g/mol
Exact Mass314.11
IUPAC Name3-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridazine
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(c2ccc(C(F)(F)F)nn2)C1
InChIInChI=1S/C12H13F3N6O/c1-22-7-4-8(11-16-6-17-20-11)21(5-7)10-3-2-9(18-19-10)12(13,14)15/h2-3,6-8H,4-5H2,1H3,(H,16,17,20)/t7-,8+/m1/s1
InChIKeyCZGKZHUAVZSQSM-SFYZADRCSA-N
XLogP1.58
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,1,2,2,2-pentafluoroethyl)-6-[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]pyridazine
CID 166291713
2-fluoro-6-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]benzonitrile
CID 167912207
1-tert-butyl-4-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]triazole
CID 167943367
5-[(2S,4R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128975121
5-[(2S,4R)-4-methoxy-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128979976
5-[(2S,4R)-4-methoxy-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128982701
5-[(2S,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128975092
2-[3-(methoxymethyl)phenyl]-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone
CID 128985320
4-fluoro-2-[[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128982786
[(2S,4R)-4-methoxy-1-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]pyrrolidin-2-yl]methanol
CID 138033552
1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 128990463
[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone
CID 128985149

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridazine?
The IUPAC name of 3-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridazine (CID 128975749) is 3-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridazine.
What is the SMILES notation for 3-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridazine?
The canonical SMILES for 3-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridazine is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(c2ccc(C(F)(F)F)nn2)C1.
What is the InChIKey of 3-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridazine?
The InChIKey is CZGKZHUAVZSQSM-SFYZADRCSA-N. The full InChI is InChI=1S/C12H13F3N6O/c1-22-7-4-8(11-16-6-17-20-11)21(5-7)10-3-2-9(18-19-10)12(13,14)15/h2-3,6-8H,4-5H2,1H3,(H,16,17,20)/t7-,8+/m1/s1.
What are the key properties of 3-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridazine?
3-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridazine has a molecular weight of 314.27 g/mol, XLogP of 1.58, 3 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-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridazine is sourced from PubChem (CID 128975749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).