2-methyl-N-(2-methylpropyl)-N-[[7-(3-phenyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-1-amine

C23H28N6O — CID 91893348

IUPAC2-methyl-N-(2-methylpropyl)-N-[[7-(3-phenyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-1-amine
SMILESCC(C)CN(Cc1nnc2cc(-c3nc(-c4ccccc4)no3)ccn12)CC(C)C
InChIInChI=1S/C23H28N6O/c1-16(2)13-28(14-17(3)4)15-21-26-25-20-12-19(10-11-29(20)21)23-24-22(27-30-23)18-8-6-5-7-9-18/h5-12,16-17H,13-15H2,1-4H3
InChIKeyFHZJLYBRBZMYOC-UHFFFAOYSA-N
MW404.52 g/mol
LogP4.56
Rot. Bonds8

About 2-methyl-N-(2-methylpropyl)-N-[[7-(3-phenyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-1-amine

2-methyl-N-(2-methylpropyl)-N-[[7-(3-phenyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-1-amine (PubChem CID 91893348) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-methyl-N-(2-methylpropyl)-N-[[7-(3-phenyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-(2-methylpropyl)-N-[[7-(3-phenyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-1-amine
PubChem CID91893348
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name2-methyl-N-(2-methylpropyl)-N-[[7-(3-phenyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-1-amine
SMILESCC(C)CN(Cc1nnc2cc(-c3nc(-c4ccccc4)no3)ccn12)CC(C)C
InChIInChI=1S/C23H28N6O/c1-16(2)13-28(14-17(3)4)15-21-26-25-20-12-19(10-11-29(20)21)23-24-22(27-30-23)18-8-6-5-7-9-18/h5-12,16-17H,13-15H2,1-4H3
InChIKeyFHZJLYBRBZMYOC-UHFFFAOYSA-N
XLogP4.56
TPSA72.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylpropyl)-N-[[7-(3-phenyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-(2-methylpropyl)-N-[[7-(3-phenyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-1-amine (CID 91893348) is 2-methyl-N-(2-methylpropyl)-N-[[7-(3-phenyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-(2-methylpropyl)-N-[[7-(3-phenyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-(2-methylpropyl)-N-[[7-(3-phenyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-1-amine is CC(C)CN(Cc1nnc2cc(-c3nc(-c4ccccc4)no3)ccn12)CC(C)C.
What is the InChIKey of 2-methyl-N-(2-methylpropyl)-N-[[7-(3-phenyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-1-amine?
The InChIKey is FHZJLYBRBZMYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-16(2)13-28(14-17(3)4)15-21-26-25-20-12-19(10-11-29(20)21)23-24-22(27-30-23)18-8-6-5-7-9-18/h5-12,16-17H,13-15H2,1-4H3.
What are the key properties of 2-methyl-N-(2-methylpropyl)-N-[[7-(3-phenyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-1-amine?
2-methyl-N-(2-methylpropyl)-N-[[7-(3-phenyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-1-amine has a molecular weight of 404.52 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylpropyl)-N-[[7-(3-phenyl-1,2,4-oxadiazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 91893348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).