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

C12H18N6O — CID 66194508

IUPACN-[[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2noc(C3CC3)n2)nn1
InChIInChI=1S/C12H18N6O/c1-2-5-13-6-10-7-18(17-15-10)8-11-14-12(19-16-11)9-3-4-9/h7,9,13H,2-6,8H2,1H3
InChIKeyTXIWPFOSPYQSBT-UHFFFAOYSA-N
MW262.32 g/mol
LogP1.09
Rot. Bonds7

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

N-[[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine (PubChem CID 66194508) has the molecular formula C12H18N6O and a molecular weight of 262.32 g/mol. Its IUPAC name is N-[[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
PubChem CID66194508
Molecular FormulaC12H18N6O
Molecular Weight262.32 g/mol
Exact Mass262.15
IUPAC NameN-[[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(Cc2noc(C3CC3)n2)nn1
InChIInChI=1S/C12H18N6O/c1-2-5-13-6-10-7-18(17-15-10)8-11-14-12(19-16-11)9-3-4-9/h7,9,13H,2-6,8H2,1H3
InChIKeyTXIWPFOSPYQSBT-UHFFFAOYSA-N
XLogP1.09
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine (CID 66194508) is N-[[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(Cc2noc(C3CC3)n2)nn1.
What is the InChIKey of N-[[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine?
The InChIKey is TXIWPFOSPYQSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O/c1-2-5-13-6-10-7-18(17-15-10)8-11-14-12(19-16-11)9-3-4-9/h7,9,13H,2-6,8H2,1H3.
What are the key properties of N-[[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine?
N-[[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine has a molecular weight of 262.32 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66194508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).