5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(3-methylphenyl)triazol-4-amine

C18H14N6O3 — CID 20904366

IUPAC5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(3-methylphenyl)triazol-4-amine
SMILESCc1cccc(-n2nnc(-c3nc(-c4ccc5c(c4)OCO5)no3)c2N)c1
InChIInChI=1S/C18H14N6O3/c1-10-3-2-4-12(7-10)24-16(19)15(21-23-24)18-20-17(22-27-18)11-5-6-13-14(8-11)26-9-25-13/h2-8H,9,19H2,1H3
InChIKeyZWGKOFRAEHTEMD-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.60
Rot. Bonds3

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

5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(3-methylphenyl)triazol-4-amine (PubChem CID 20904366) has the molecular formula C18H14N6O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(3-methylphenyl)triazol-4-amine.

Molecular Properties

Compound Name5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(3-methylphenyl)triazol-4-amine
PubChem CID20904366
Molecular FormulaC18H14N6O3
Molecular Weight362.35 g/mol
Exact Mass362.11
IUPAC Name5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(3-methylphenyl)triazol-4-amine
SMILESCc1cccc(-n2nnc(-c3nc(-c4ccc5c(c4)OCO5)no3)c2N)c1
InChIInChI=1S/C18H14N6O3/c1-10-3-2-4-12(7-10)24-16(19)15(21-23-24)18-20-17(22-27-18)11-5-6-13-14(8-11)26-9-25-13/h2-8H,9,19H2,1H3
InChIKeyZWGKOFRAEHTEMD-UHFFFAOYSA-N
XLogP2.60
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(4-bromophenyl)triazol-4-amine
CID 16832866
3-(3-methylphenyl)-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)triazol-4-amine
CID 20904392
5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(2-fluorophenyl)triazol-4-amine
CID 7184943
5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-phenyltriazol-4-amine
CID 20904427
3-(1,3-benzodioxol-5-yl)-5-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-1,2,4-oxadiazole
CID 20938019
4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(3-methylphenyl)isoquinolin-1-one
CID 51364284
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(3,4-dimethoxyphenyl)triazol-4-amine
CID 7183538
4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylphthalazin-1-one
CID 50928243
3-(2-ethylphenyl)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-4-amine
CID 20904364
3-(1,3-benzodioxol-5-yl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 91917216
3-(3-chloro-2-methylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
CID 18591826
3-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
CID 82207947

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(3-methylphenyl)triazol-4-amine?
The IUPAC name of 5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(3-methylphenyl)triazol-4-amine (CID 20904366) is 5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(3-methylphenyl)triazol-4-amine.
What is the SMILES notation for 5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(3-methylphenyl)triazol-4-amine?
The canonical SMILES for 5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(3-methylphenyl)triazol-4-amine is Cc1cccc(-n2nnc(-c3nc(-c4ccc5c(c4)OCO5)no3)c2N)c1.
What is the InChIKey of 5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(3-methylphenyl)triazol-4-amine?
The InChIKey is ZWGKOFRAEHTEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O3/c1-10-3-2-4-12(7-10)24-16(19)15(21-23-24)18-20-17(22-27-18)11-5-6-13-14(8-11)26-9-25-13/h2-8H,9,19H2,1H3.
What are the key properties of 5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(3-methylphenyl)triazol-4-amine?
5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(3-methylphenyl)triazol-4-amine has a molecular weight of 362.35 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(3-methylphenyl)triazol-4-amine is sourced from PubChem (CID 20904366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).