4-(2-methylpropyl)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole

C14H23F3N4O — CID 95773989

IUPAC4-(2-methylpropyl)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole
SMILESCC(C)Cn1cnnc1[C@H]1CCCN1CCOCC(F)(F)F
InChIInChI=1S/C14H23F3N4O/c1-11(2)8-21-10-18-19-13(21)12-4-3-5-20(12)6-7-22-9-14(15,16)17/h10-12H,3-9H2,1-2H3/t12-/m1/s1
InChIKeyNMOAEWAZXFQVNK-GFCCVEGCSA-N
MW320.36 g/mol
LogP2.65
Rot. Bonds7

About 4-(2-methylpropyl)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole

4-(2-methylpropyl)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole (PubChem CID 95773989) has the molecular formula C14H23F3N4O and a molecular weight of 320.36 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole
PubChem CID95773989
Molecular FormulaC14H23F3N4O
Molecular Weight320.36 g/mol
Exact Mass320.18
IUPAC Name4-(2-methylpropyl)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole
SMILESCC(C)Cn1cnnc1[C@H]1CCCN1CCOCC(F)(F)F
InChIInChI=1S/C14H23F3N4O/c1-11(2)8-21-10-18-19-13(21)12-4-3-5-20(12)6-7-22-9-14(15,16)17/h10-12H,3-9H2,1-2H3/t12-/m1/s1
InChIKeyNMOAEWAZXFQVNK-GFCCVEGCSA-N
XLogP2.65
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole?
The IUPAC name of 4-(2-methylpropyl)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole (CID 95773989) is 4-(2-methylpropyl)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole.
What is the SMILES notation for 4-(2-methylpropyl)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole?
The canonical SMILES for 4-(2-methylpropyl)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole is CC(C)Cn1cnnc1[C@H]1CCCN1CCOCC(F)(F)F.
What is the InChIKey of 4-(2-methylpropyl)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole?
The InChIKey is NMOAEWAZXFQVNK-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H23F3N4O/c1-11(2)8-21-10-18-19-13(21)12-4-3-5-20(12)6-7-22-9-14(15,16)17/h10-12H,3-9H2,1-2H3/t12-/m1/s1.
What are the key properties of 4-(2-methylpropyl)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole?
4-(2-methylpropyl)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole has a molecular weight of 320.36 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]-1,2,4-triazole is sourced from PubChem (CID 95773989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).