1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine

C16H20N4O — CID 138009479

IUPAC1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESc1ccc(-n2cnnc2CNCC2CC3CCC2O3)cc1
InChIInChI=1S/C16H20N4O/c1-2-4-13(5-3-1)20-11-18-19-16(20)10-17-9-12-8-14-6-7-15(12)21-14/h1-5,11-12,14-15,17H,6-10H2
InChIKeyXOHUEFCSPIWZAY-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.92
Rot. Bonds5

About 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine

1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 138009479) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID138009479
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESc1ccc(-n2cnnc2CNCC2CC3CCC2O3)cc1
InChIInChI=1S/C16H20N4O/c1-2-4-13(5-3-1)20-11-18-19-16(20)10-17-9-12-8-14-6-7-15(12)21-14/h1-5,11-12,14-15,17H,6-10H2
InChIKeyXOHUEFCSPIWZAY-UHFFFAOYSA-N
XLogP1.92
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine (CID 138009479) is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine is c1ccc(-n2cnnc2CNCC2CC3CCC2O3)cc1.
What is the InChIKey of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is XOHUEFCSPIWZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-2-4-13(5-3-1)20-11-18-19-16(20)10-17-9-12-8-14-6-7-15(12)21-14/h1-5,11-12,14-15,17H,6-10H2.
What are the key properties of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine?
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 284.36 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 138009479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).