3-[4-[[4-(1-ethyl-5-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C18H16F3N7O — CID 139532599

IUPAC3-[4-[[4-(1-ethyl-5-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCCn1ncc(-c2cn(Cc3ccc(-c4noc(C(F)(F)F)n4)cc3)nn2)c1C
InChIInChI=1S/C18H16F3N7O/c1-3-28-11(2)14(8-22-28)15-10-27(26-24-15)9-12-4-6-13(7-5-12)16-23-17(29-25-16)18(19,20)21/h4-8,10H,3,9H2,1-2H3
InChIKeyAONCASORWWCEEG-UHFFFAOYSA-N
MW403.37 g/mol
LogP3.59
Rot. Bonds5

About 3-[4-[[4-(1-ethyl-5-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[4-[[4-(1-ethyl-5-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 139532599) has the molecular formula C18H16F3N7O and a molecular weight of 403.37 g/mol. Its IUPAC name is 3-[4-[[4-(1-ethyl-5-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[[4-(1-ethyl-5-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID139532599
Molecular FormulaC18H16F3N7O
Molecular Weight403.37 g/mol
Exact Mass403.14
IUPAC Name3-[4-[[4-(1-ethyl-5-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCCn1ncc(-c2cn(Cc3ccc(-c4noc(C(F)(F)F)n4)cc3)nn2)c1C
InChIInChI=1S/C18H16F3N7O/c1-3-28-11(2)14(8-22-28)15-10-27(26-24-15)9-12-4-6-13(7-5-12)16-23-17(29-25-16)18(19,20)21/h4-8,10H,3,9H2,1-2H3
InChIKeyAONCASORWWCEEG-UHFFFAOYSA-N
XLogP3.59
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(1-ethyl-5-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[[4-(1-ethyl-5-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 139532599) is 3-[4-[[4-(1-ethyl-5-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[[4-(1-ethyl-5-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[[4-(1-ethyl-5-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is CCn1ncc(-c2cn(Cc3ccc(-c4noc(C(F)(F)F)n4)cc3)nn2)c1C.
What is the InChIKey of 3-[4-[[4-(1-ethyl-5-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is AONCASORWWCEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7O/c1-3-28-11(2)14(8-22-28)15-10-27(26-24-15)9-12-4-6-13(7-5-12)16-23-17(29-25-16)18(19,20)21/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 3-[4-[[4-(1-ethyl-5-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[4-[[4-(1-ethyl-5-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 403.37 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(1-ethyl-5-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 139532599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).