3-(3,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine

C18H15FN6O3 — CID 18591825

IUPAC3-(3,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
SMILESCOc1cc(OC)cc(-n2nnc(-c3nc(-c4ccc(F)cc4)no3)c2N)c1
InChIInChI=1S/C18H15FN6O3/c1-26-13-7-12(8-14(9-13)27-2)25-16(20)15(22-24-25)18-21-17(23-28-18)10-3-5-11(19)6-4-10/h3-9H,20H2,1-2H3
InChIKeyIEKPUDSBHGQWBD-UHFFFAOYSA-N
MW382.36 g/mol
LogP2.72
Rot. Bonds5

About 3-(3,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine

3-(3,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine (PubChem CID 18591825) has the molecular formula C18H15FN6O3 and a molecular weight of 382.36 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
PubChem CID18591825
Molecular FormulaC18H15FN6O3
Molecular Weight382.36 g/mol
Exact Mass382.12
IUPAC Name3-(3,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
SMILESCOc1cc(OC)cc(-n2nnc(-c3nc(-c4ccc(F)cc4)no3)c2N)c1
InChIInChI=1S/C18H15FN6O3/c1-26-13-7-12(8-14(9-13)27-2)25-16(20)15(22-24-25)18-21-17(23-28-18)10-3-5-11(19)6-4-10/h3-9H,20H2,1-2H3
InChIKeyIEKPUDSBHGQWBD-UHFFFAOYSA-N
XLogP2.72
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine (CID 18591825) is 3-(3,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine is COc1cc(OC)cc(-n2nnc(-c3nc(-c4ccc(F)cc4)no3)c2N)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine?
The InChIKey is IEKPUDSBHGQWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O3/c1-26-13-7-12(8-14(9-13)27-2)25-16(20)15(22-24-25)18-21-17(23-28-18)10-3-5-11(19)6-4-10/h3-9H,20H2,1-2H3.
What are the key properties of 3-(3,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine?
3-(3,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine has a molecular weight of 382.36 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine is sourced from PubChem (CID 18591825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).