3-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-5-pyridin-4-yl-1,2,4-oxadiazole

C27H22N8O2 — CID 56666759

IUPAC3-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-5-pyridin-4-yl-1,2,4-oxadiazole
SMILESCOc1cc(-c2cn(Cc3ccc(-c4noc(-c5ccncc5)n4)cc3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H22N8O2/c1-18-14-34(17-29-18)24-8-7-22(13-25(24)36-2)23-16-35(33-31-23)15-19-3-5-20(6-4-19)26-30-27(37-32-26)21-9-11-28-12-10-21/h3-14,16-17H,15H2,1-2H3
InChIKeyPFOFTRXJLZVWRN-UHFFFAOYSA-N
MW490.53 g/mol
LogP4.61
Rot. Bonds7

About 3-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-5-pyridin-4-yl-1,2,4-oxadiazole

3-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-5-pyridin-4-yl-1,2,4-oxadiazole (PubChem CID 56666759) has the molecular formula C27H22N8O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 3-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-5-pyridin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-5-pyridin-4-yl-1,2,4-oxadiazole
PubChem CID56666759
Molecular FormulaC27H22N8O2
Molecular Weight490.53 g/mol
Exact Mass490.19
IUPAC Name3-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-5-pyridin-4-yl-1,2,4-oxadiazole
SMILESCOc1cc(-c2cn(Cc3ccc(-c4noc(-c5ccncc5)n4)cc3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H22N8O2/c1-18-14-34(17-29-18)24-8-7-22(13-25(24)36-2)23-16-35(33-31-23)15-19-3-5-20(6-4-19)26-30-27(37-32-26)21-9-11-28-12-10-21/h3-14,16-17H,15H2,1-2H3
InChIKeyPFOFTRXJLZVWRN-UHFFFAOYSA-N
XLogP4.61
TPSA109.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-5-pyridin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-5-pyridin-4-yl-1,2,4-oxadiazole (CID 56666759) is 3-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-5-pyridin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-5-pyridin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-5-pyridin-4-yl-1,2,4-oxadiazole is COc1cc(-c2cn(Cc3ccc(-c4noc(-c5ccncc5)n4)cc3)nn2)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-5-pyridin-4-yl-1,2,4-oxadiazole?
The InChIKey is PFOFTRXJLZVWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8O2/c1-18-14-34(17-29-18)24-8-7-22(13-25(24)36-2)23-16-35(33-31-23)15-19-3-5-20(6-4-19)26-30-27(37-32-26)21-9-11-28-12-10-21/h3-14,16-17H,15H2,1-2H3.
What are the key properties of 3-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-5-pyridin-4-yl-1,2,4-oxadiazole?
3-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-5-pyridin-4-yl-1,2,4-oxadiazole has a molecular weight of 490.53 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-5-pyridin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 56666759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).