3-pyrazin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one

C16H9F3N4O2 — CID 71973444

IUPAC3-pyrazin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2cnccn2)n1CC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H9F3N4O2/c17-16(18,19)12-5-3-11(4-6-12)2-1-9-23-14(22-25-15(23)24)13-10-20-7-8-21-13/h3-8,10H,9H2
InChIKeyAVQICYUPSISXKM-UHFFFAOYSA-N
MW346.27 g/mol
LogP2.36
Rot. Bonds2

About 3-pyrazin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one

3-pyrazin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one (PubChem CID 71973444) has the molecular formula C16H9F3N4O2 and a molecular weight of 346.27 g/mol. Its IUPAC name is 3-pyrazin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-pyrazin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one
PubChem CID71973444
Molecular FormulaC16H9F3N4O2
Molecular Weight346.27 g/mol
Exact Mass346.07
IUPAC Name3-pyrazin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2cnccn2)n1CC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H9F3N4O2/c17-16(18,19)12-5-3-11(4-6-12)2-1-9-23-14(22-25-15(23)24)13-10-20-7-8-21-13/h3-8,10H,9H2
InChIKeyAVQICYUPSISXKM-UHFFFAOYSA-N
XLogP2.36
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-pyrazin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-pyrazin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one (CID 71973444) is 3-pyrazin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-pyrazin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-pyrazin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one is O=c1onc(-c2cnccn2)n1CC#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-pyrazin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one?
The InChIKey is AVQICYUPSISXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4O2/c17-16(18,19)12-5-3-11(4-6-12)2-1-9-23-14(22-25-15(23)24)13-10-20-7-8-21-13/h3-8,10H,9H2.
What are the key properties of 3-pyrazin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one?
3-pyrazin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one has a molecular weight of 346.27 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrazin-2-yl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 71973444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).