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

C9H13F3N4O — CID 128982791

IUPAC5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(CC(F)(F)F)C1
InChIInChI=1S/C9H13F3N4O/c1-17-6-2-7(8-13-5-14-15-8)16(3-6)4-9(10,11)12/h5-7H,2-4H2,1H3,(H,13,14,15)/t6-,7+/m1/s1
InChIKeyLQDZHIZOKIZZHF-RQJHMYQMSA-N
MW250.22 g/mol
LogP1.13
Rot. Bonds3

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

5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole (PubChem CID 128982791) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is 5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
PubChem CID128982791
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC Name5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(CC(F)(F)F)C1
InChIInChI=1S/C9H13F3N4O/c1-17-6-2-7(8-13-5-14-15-8)16(3-6)4-9(10,11)12/h5-7H,2-4H2,1H3,(H,13,14,15)/t6-,7+/m1/s1
InChIKeyLQDZHIZOKIZZHF-RQJHMYQMSA-N
XLogP1.13
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole (CID 128982791) is 5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(CC(F)(F)F)C1.
What is the InChIKey of 5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole?
The InChIKey is LQDZHIZOKIZZHF-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H13F3N4O/c1-17-6-2-7(8-13-5-14-15-8)16(3-6)4-9(10,11)12/h5-7H,2-4H2,1H3,(H,13,14,15)/t6-,7+/m1/s1.
What are the key properties of 5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole?
5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole has a molecular weight of 250.22 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 128982791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).