5-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole

C23H18N6O2S — CID 16516470

IUPAC5-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
SMILESCOc1ccc(-n2c(SCc3nc(-c4ccccc4)no3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C23H18N6O2S/c1-30-19-9-7-18(8-10-19)29-22(17-11-13-24-14-12-17)26-27-23(29)32-15-20-25-21(28-31-20)16-5-3-2-4-6-16/h2-14H,15H2,1H3
InChIKeyOPXUZDOALWXAIC-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.68
Rot. Bonds7

About 5-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole

5-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 16516470) has the molecular formula C23H18N6O2S and a molecular weight of 442.50 g/mol. Its IUPAC name is 5-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID16516470
Molecular FormulaC23H18N6O2S
Molecular Weight442.50 g/mol
Exact Mass442.12
IUPAC Name5-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
SMILESCOc1ccc(-n2c(SCc3nc(-c4ccccc4)no3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C23H18N6O2S/c1-30-19-9-7-18(8-10-19)29-22(17-11-13-24-14-12-17)26-27-23(29)32-15-20-25-21(28-31-20)16-5-3-2-4-6-16/h2-14H,15H2,1H3
InChIKeyOPXUZDOALWXAIC-UHFFFAOYSA-N
XLogP4.68
TPSA91.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole (CID 16516470) is 5-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole is COc1ccc(-n2c(SCc3nc(-c4ccccc4)no3)nnc2-c2ccncc2)cc1.
What is the InChIKey of 5-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is OPXUZDOALWXAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2S/c1-30-19-9-7-18(8-10-19)29-22(17-11-13-24-14-12-17)26-27-23(29)32-15-20-25-21(28-31-20)16-5-3-2-4-6-16/h2-14H,15H2,1H3.
What are the key properties of 5-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
5-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 442.50 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 16516470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).