5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole

C22H18FN7O2 — CID 59604083

IUPAC5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole
SMILESCOCc1c(-c2nc(-c3ccc(Cn4cccn4)cc3)no2)nnn1-c1ccccc1F
InChIInChI=1S/C22H18FN7O2/c1-31-14-19-20(26-28-30(19)18-6-3-2-5-17(18)23)22-25-21(27-32-22)16-9-7-15(8-10-16)13-29-12-4-11-24-29/h2-12H,13-14H2,1H3
InChIKeyIGSBPUQIINMRLA-UHFFFAOYSA-N
MW431.43 g/mol
LogP3.51
Rot. Bonds7

About 5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole

5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 59604083) has the molecular formula C22H18FN7O2 and a molecular weight of 431.43 g/mol. Its IUPAC name is 5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole
PubChem CID59604083
Molecular FormulaC22H18FN7O2
Molecular Weight431.43 g/mol
Exact Mass431.15
IUPAC Name5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole
SMILESCOCc1c(-c2nc(-c3ccc(Cn4cccn4)cc3)no2)nnn1-c1ccccc1F
InChIInChI=1S/C22H18FN7O2/c1-31-14-19-20(26-28-30(19)18-6-3-2-5-17(18)23)22-25-21(27-32-22)16-9-7-15(8-10-16)13-29-12-4-11-24-29/h2-12H,13-14H2,1H3
InChIKeyIGSBPUQIINMRLA-UHFFFAOYSA-N
XLogP3.51
TPSA96.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole (CID 59604083) is 5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole is COCc1c(-c2nc(-c3ccc(Cn4cccn4)cc3)no2)nnn1-c1ccccc1F.
What is the InChIKey of 5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is IGSBPUQIINMRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O2/c1-31-14-19-20(26-28-30(19)18-6-3-2-5-17(18)23)22-25-21(27-32-22)16-9-7-15(8-10-16)13-29-12-4-11-24-29/h2-12H,13-14H2,1H3.
What are the key properties of 5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole?
5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 431.43 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 59604083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).