N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]ethanamine

C11H18N6O — CID 66194289

IUPACN-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(Cc2nc(C(C)C)no2)nn1
InChIInChI=1S/C11H18N6O/c1-4-12-5-9-6-17(16-14-9)7-10-13-11(8(2)3)15-18-10/h6,8,12H,4-5,7H2,1-3H3
InChIKeyISSXMCUXTUMISI-UHFFFAOYSA-N
MW250.31 g/mol
LogP0.94
Rot. Bonds6

About N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]ethanamine

N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]ethanamine (PubChem CID 66194289) has the molecular formula C11H18N6O and a molecular weight of 250.31 g/mol. Its IUPAC name is N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]ethanamine
PubChem CID66194289
Molecular FormulaC11H18N6O
Molecular Weight250.31 g/mol
Exact Mass250.15
IUPAC NameN-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(Cc2nc(C(C)C)no2)nn1
InChIInChI=1S/C11H18N6O/c1-4-12-5-9-6-17(16-14-9)7-10-13-11(8(2)3)15-18-10/h6,8,12H,4-5,7H2,1-3H3
InChIKeyISSXMCUXTUMISI-UHFFFAOYSA-N
XLogP0.94
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]ethanamine (CID 66194289) is N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]ethanamine is CCNCc1cn(Cc2nc(C(C)C)no2)nn1.
What is the InChIKey of N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]ethanamine?
The InChIKey is ISSXMCUXTUMISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O/c1-4-12-5-9-6-17(16-14-9)7-10-13-11(8(2)3)15-18-10/h6,8,12H,4-5,7H2,1-3H3.
What are the key properties of N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]ethanamine?
N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]ethanamine has a molecular weight of 250.31 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66194289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).