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

C12H12N6O — CID 79529900

IUPAC1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine
SMILESCc1ccccc1-c1noc(Cn2cc(N)nn2)n1
InChIInChI=1S/C12H12N6O/c1-8-4-2-3-5-9(8)12-14-11(19-16-12)7-18-6-10(13)15-17-18/h2-6H,7,13H2,1H3
InChIKeyJUMPUUIAUINIBJ-UHFFFAOYSA-N
MW256.27 g/mol
LogP1.27
Rot. Bonds3

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

1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine (PubChem CID 79529900) has the molecular formula C12H12N6O and a molecular weight of 256.27 g/mol. Its IUPAC name is 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine.

Molecular Properties

Compound Name1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine
PubChem CID79529900
Molecular FormulaC12H12N6O
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine
SMILESCc1ccccc1-c1noc(Cn2cc(N)nn2)n1
InChIInChI=1S/C12H12N6O/c1-8-4-2-3-5-9(8)12-14-11(19-16-12)7-18-6-10(13)15-17-18/h2-6H,7,13H2,1H3
InChIKeyJUMPUUIAUINIBJ-UHFFFAOYSA-N
XLogP1.27
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine?
The IUPAC name of 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine (CID 79529900) is 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine.
What is the SMILES notation for 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine?
The canonical SMILES for 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine is Cc1ccccc1-c1noc(Cn2cc(N)nn2)n1.
What is the InChIKey of 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine?
The InChIKey is JUMPUUIAUINIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O/c1-8-4-2-3-5-9(8)12-14-11(19-16-12)7-18-6-10(13)15-17-18/h2-6H,7,13H2,1H3.
What are the key properties of 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine?
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine has a molecular weight of 256.27 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-amine is sourced from PubChem (CID 79529900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).