5-[(2-fluorophenyl)methyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydrotriazolo[1,5-a]pyrazin-4-one

C18H13FN6O2S — CID 91891140

IUPAC5-[(2-fluorophenyl)methyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydrotriazolo[1,5-a]pyrazin-4-one
SMILESO=C1c2c(-c3nc(-c4ccsc4)no3)nnn2CCN1Cc1ccccc1F
InChIInChI=1S/C18H13FN6O2S/c19-13-4-2-1-3-11(13)9-24-6-7-25-15(18(24)26)14(21-23-25)17-20-16(22-27-17)12-5-8-28-10-12/h1-5,8,10H,6-7,9H2
InChIKeyUXWKZKYNCMYKMK-UHFFFAOYSA-N
MW396.41 g/mol
LogP2.85
Rot. Bonds4

About 5-[(2-fluorophenyl)methyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydrotriazolo[1,5-a]pyrazin-4-one

5-[(2-fluorophenyl)methyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydrotriazolo[1,5-a]pyrazin-4-one (PubChem CID 91891140) has the molecular formula C18H13FN6O2S and a molecular weight of 396.41 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydrotriazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydrotriazolo[1,5-a]pyrazin-4-one
PubChem CID91891140
Molecular FormulaC18H13FN6O2S
Molecular Weight396.41 g/mol
Exact Mass396.08
IUPAC Name5-[(2-fluorophenyl)methyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydrotriazolo[1,5-a]pyrazin-4-one
SMILESO=C1c2c(-c3nc(-c4ccsc4)no3)nnn2CCN1Cc1ccccc1F
InChIInChI=1S/C18H13FN6O2S/c19-13-4-2-1-3-11(13)9-24-6-7-25-15(18(24)26)14(21-23-25)17-20-16(22-27-17)12-5-8-28-10-12/h1-5,8,10H,6-7,9H2
InChIKeyUXWKZKYNCMYKMK-UHFFFAOYSA-N
XLogP2.85
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydrotriazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 5-[(2-fluorophenyl)methyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydrotriazolo[1,5-a]pyrazin-4-one (CID 91891140) is 5-[(2-fluorophenyl)methyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydrotriazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydrotriazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 5-[(2-fluorophenyl)methyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydrotriazolo[1,5-a]pyrazin-4-one is O=C1c2c(-c3nc(-c4ccsc4)no3)nnn2CCN1Cc1ccccc1F.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydrotriazolo[1,5-a]pyrazin-4-one?
The InChIKey is UXWKZKYNCMYKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN6O2S/c19-13-4-2-1-3-11(13)9-24-6-7-25-15(18(24)26)14(21-23-25)17-20-16(22-27-17)12-5-8-28-10-12/h1-5,8,10H,6-7,9H2.
What are the key properties of 5-[(2-fluorophenyl)methyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydrotriazolo[1,5-a]pyrazin-4-one?
5-[(2-fluorophenyl)methyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydrotriazolo[1,5-a]pyrazin-4-one has a molecular weight of 396.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)-6,7-dihydrotriazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 91891140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).