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

C12H20N4O — CID 80720030

IUPACN-[(2-propyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCCCn1ncnc1CNC1CC2CCC1O2
InChIInChI=1S/C12H20N4O/c1-2-5-16-12(14-8-15-16)7-13-10-6-9-3-4-11(10)17-9/h8-11,13H,2-7H2,1H3
InChIKeyPMOAJGHTZWEEBD-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.10
Rot. Bonds5

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

N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 80720030) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[(2-propyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID80720030
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC NameN-[(2-propyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCCCn1ncnc1CNC1CC2CCC1O2
InChIInChI=1S/C12H20N4O/c1-2-5-16-12(14-8-15-16)7-13-10-6-9-3-4-11(10)17-9/h8-11,13H,2-7H2,1H3
InChIKeyPMOAJGHTZWEEBD-UHFFFAOYSA-N
XLogP1.10
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 80720030) is N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is CCCn1ncnc1CNC1CC2CCC1O2.
What is the InChIKey of N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is PMOAJGHTZWEEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-2-5-16-12(14-8-15-16)7-13-10-6-9-3-4-11(10)17-9/h8-11,13H,2-7H2,1H3.
What are the key properties of N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 236.32 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-propyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 80720030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).