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

C12H17F3N4O — CID 128982881

IUPAC3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(CC(F)(F)F)C1
InChIInChI=1S/C12H17F3N4O/c1-20-8-4-9(19(5-8)6-12(13,14)15)11-16-10(17-18-11)7-2-3-7/h7-9H,2-6H2,1H3,(H,16,17,18)/t8-,9+/m1/s1
InChIKeyKGQYSJOAJOXUTJ-BDAKNGLRSA-N
MW290.29 g/mol
LogP2.01
Rot. Bonds4

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

3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole (PubChem CID 128982881) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
PubChem CID128982881
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(CC(F)(F)F)C1
InChIInChI=1S/C12H17F3N4O/c1-20-8-4-9(19(5-8)6-12(13,14)15)11-16-10(17-18-11)7-2-3-7/h7-9H,2-6H2,1H3,(H,16,17,18)/t8-,9+/m1/s1
InChIKeyKGQYSJOAJOXUTJ-BDAKNGLRSA-N
XLogP2.01
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole (CID 128982881) is 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-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](c2nc(C3CC3)n[nH]2)N(CC(F)(F)F)C1.
What is the InChIKey of 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole?
The InChIKey is KGQYSJOAJOXUTJ-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-20-8-4-9(19(5-8)6-12(13,14)15)11-16-10(17-18-11)7-2-3-7/h7-9H,2-6H2,1H3,(H,16,17,18)/t8-,9+/m1/s1.
What are the key properties of 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole?
3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole has a molecular weight of 290.29 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 128982881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).