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

C18H15FN6O — CID 20904403

IUPAC3-(2,3-dimethylphenyl)-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
SMILESCc1cccc(-n2nnc(-c3nc(-c4ccccc4F)no3)c2N)c1C
InChIInChI=1S/C18H15FN6O/c1-10-6-5-9-14(11(10)2)25-16(20)15(22-24-25)18-21-17(23-26-18)12-7-3-4-8-13(12)19/h3-9H,20H2,1-2H3
InChIKeyCRVGNWZITXVHHF-UHFFFAOYSA-N
MW350.36 g/mol
LogP3.32
Rot. Bonds3

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

3-(2,3-dimethylphenyl)-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine (PubChem CID 20904403) has the molecular formula C18H15FN6O and a molecular weight of 350.36 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
PubChem CID20904403
Molecular FormulaC18H15FN6O
Molecular Weight350.36 g/mol
Exact Mass350.13
IUPAC Name3-(2,3-dimethylphenyl)-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
SMILESCc1cccc(-n2nnc(-c3nc(-c4ccccc4F)no3)c2N)c1C
InChIInChI=1S/C18H15FN6O/c1-10-6-5-9-14(11(10)2)25-16(20)15(22-24-25)18-21-17(23-26-18)12-7-3-4-8-13(12)19/h3-9H,20H2,1-2H3
InChIKeyCRVGNWZITXVHHF-UHFFFAOYSA-N
XLogP3.32
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine?
The IUPAC name of 3-(2,3-dimethylphenyl)-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine (CID 20904403) is 3-(2,3-dimethylphenyl)-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine?
The canonical SMILES for 3-(2,3-dimethylphenyl)-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine is Cc1cccc(-n2nnc(-c3nc(-c4ccccc4F)no3)c2N)c1C.
What is the InChIKey of 3-(2,3-dimethylphenyl)-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine?
The InChIKey is CRVGNWZITXVHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O/c1-10-6-5-9-14(11(10)2)25-16(20)15(22-24-25)18-21-17(23-26-18)12-7-3-4-8-13(12)19/h3-9H,20H2,1-2H3.
What are the key properties of 3-(2,3-dimethylphenyl)-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine?
3-(2,3-dimethylphenyl)-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine has a molecular weight of 350.36 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine is sourced from PubChem (CID 20904403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).