N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C11H18N4O — CID 80720008

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCc1nnc(CNC2CC3CCC2O3)n1C
InChIInChI=1S/C11H18N4O/c1-7-13-14-11(15(7)2)6-12-9-5-8-3-4-10(9)16-8/h8-10,12H,3-6H2,1-2H3
InChIKeyCBUDEDGSMDDMRF-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.53
Rot. Bonds3

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 80720008) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID80720008
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCc1nnc(CNC2CC3CCC2O3)n1C
InChIInChI=1S/C11H18N4O/c1-7-13-14-11(15(7)2)6-12-9-5-8-3-4-10(9)16-8/h8-10,12H,3-6H2,1-2H3
InChIKeyCBUDEDGSMDDMRF-UHFFFAOYSA-N
XLogP0.53
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 80720008) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is Cc1nnc(CNC2CC3CCC2O3)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is CBUDEDGSMDDMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-7-13-14-11(15(7)2)6-12-9-5-8-3-4-10(9)16-8/h8-10,12H,3-6H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 222.29 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 80720008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).