4-ethynyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one

C9H7F3N4O — CID 168503090

IUPAC4-ethynyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2n[nH]c(C(F)(F)F)n2)C1
InChIInChI=1S/C9H7F3N4O/c1-2-5-3-6(17)16(4-5)8-13-7(14-15-8)9(10,11)12/h1,5H,3-4H2,(H,13,14,15)
InChIKeyXGTWWMMPAKGKSH-UHFFFAOYSA-N
MW244.18 g/mol
LogP0.81
Rot. Bonds1

About 4-ethynyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one

4-ethynyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one (PubChem CID 168503090) has the molecular formula C9H7F3N4O and a molecular weight of 244.18 g/mol. Its IUPAC name is 4-ethynyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one
PubChem CID168503090
Molecular FormulaC9H7F3N4O
Molecular Weight244.18 g/mol
Exact Mass244.06
IUPAC Name4-ethynyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2n[nH]c(C(F)(F)F)n2)C1
InChIInChI=1S/C9H7F3N4O/c1-2-5-3-6(17)16(4-5)8-13-7(14-15-8)9(10,11)12/h1,5H,3-4H2,(H,13,14,15)
InChIKeyXGTWWMMPAKGKSH-UHFFFAOYSA-N
XLogP0.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.18
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one (CID 168503090) is 4-ethynyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one is C#CC1CC(=O)N(c2n[nH]c(C(F)(F)F)n2)C1.
What is the InChIKey of 4-ethynyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one?
The InChIKey is XGTWWMMPAKGKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O/c1-2-5-3-6(17)16(4-5)8-13-7(14-15-8)9(10,11)12/h1,5H,3-4H2,(H,13,14,15).
What are the key properties of 4-ethynyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one?
4-ethynyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one has a molecular weight of 244.18 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 168503090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).