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

C17H19F3N4O — CID 154756837

IUPAC3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(Cc2cc(F)c(F)cc2F)C1
InChIInChI=1S/C17H19F3N4O/c1-25-11-5-15(17-21-16(22-23-17)9-2-3-9)24(8-11)7-10-4-13(19)14(20)6-12(10)18/h4,6,9,11,15H,2-3,5,7-8H2,1H3,(H,21,22,23)/t11-,15+/m1/s1
InChIKeyWMOAJUMNBBZFRH-ABAIWWIYSA-N
MW352.36 g/mol
LogP3.06
Rot. Bonds5

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

3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole (PubChem CID 154756837) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
PubChem CID154756837
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC Name3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(Cc2cc(F)c(F)cc2F)C1
InChIInChI=1S/C17H19F3N4O/c1-25-11-5-15(17-21-16(22-23-17)9-2-3-9)24(8-11)7-10-4-13(19)14(20)6-12(10)18/h4,6,9,11,15H,2-3,5,7-8H2,1H3,(H,21,22,23)/t11-,15+/m1/s1
InChIKeyWMOAJUMNBBZFRH-ABAIWWIYSA-N
XLogP3.06
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole (CID 154756837) is 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole is CO[C@@H]1C[C@@H](c2nc(C3CC3)n[nH]2)N(Cc2cc(F)c(F)cc2F)C1.
What is the InChIKey of 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
The InChIKey is WMOAJUMNBBZFRH-ABAIWWIYSA-N. The full InChI is InChI=1S/C17H19F3N4O/c1-25-11-5-15(17-21-16(22-23-17)9-2-3-9)24(8-11)7-10-4-13(19)14(20)6-12(10)18/h4,6,9,11,15H,2-3,5,7-8H2,1H3,(H,21,22,23)/t11-,15+/m1/s1.
What are the key properties of 3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole?
3-cyclopropyl-5-[(2S,4R)-4-methoxy-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole has a molecular weight of 352.36 g/mol, XLogP of 3.06, 5 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-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 154756837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).