3-[5-amino-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-4H-1,2,4-oxadiazol-5-one

C14H10F3N5O2 — CID 167556917

IUPAC3-[5-amino-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESNc1cnc(-c2noc(=O)[nH]2)c(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C14H10F3N5O2/c15-14(16,17)8-3-1-7(2-4-8)5-9-11(19-6-10(18)20-9)12-21-13(23)24-22-12/h1-4,6H,5H2,(H2,18,20)(H,21,22,23)
InChIKeyDCZMSTFCZHVCSC-UHFFFAOYSA-N
MW337.26 g/mol
LogP2.01
Rot. Bonds3

About 3-[5-amino-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[5-amino-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 167556917) has the molecular formula C14H10F3N5O2 and a molecular weight of 337.26 g/mol. Its IUPAC name is 3-[5-amino-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[5-amino-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID167556917
Molecular FormulaC14H10F3N5O2
Molecular Weight337.26 g/mol
Exact Mass337.08
IUPAC Name3-[5-amino-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESNc1cnc(-c2noc(=O)[nH]2)c(Cc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C14H10F3N5O2/c15-14(16,17)8-3-1-7(2-4-8)5-9-11(19-6-10(18)20-9)12-21-13(23)24-22-12/h1-4,6H,5H2,(H2,18,20)(H,21,22,23)
InChIKeyDCZMSTFCZHVCSC-UHFFFAOYSA-N
XLogP2.01
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[5-amino-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 167556917) is 3-[5-amino-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[5-amino-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[5-amino-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-4H-1,2,4-oxadiazol-5-one is Nc1cnc(-c2noc(=O)[nH]2)c(Cc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-[5-amino-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is DCZMSTFCZHVCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N5O2/c15-14(16,17)8-3-1-7(2-4-8)5-9-11(19-6-10(18)20-9)12-21-13(23)24-22-12/h1-4,6H,5H2,(H2,18,20)(H,21,22,23).
What are the key properties of 3-[5-amino-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-4H-1,2,4-oxadiazol-5-one?
3-[5-amino-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 337.26 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 167556917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).