8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C12H20N4O — CID 63768719

IUPAC8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1nnc(CN2C3CCC2CC(O)C3)n1C
InChIInChI=1S/C12H20N4O/c1-8-13-14-12(15(8)2)7-16-9-3-4-10(16)6-11(17)5-9/h9-11,17H,3-7H2,1-2H3
InChIKeyZGDABURNLIVENC-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.61
Rot. Bonds2

About 8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 63768719) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID63768719
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1nnc(CN2C3CCC2CC(O)C3)n1C
InChIInChI=1S/C12H20N4O/c1-8-13-14-12(15(8)2)7-16-9-3-4-10(16)6-11(17)5-9/h9-11,17H,3-7H2,1-2H3
InChIKeyZGDABURNLIVENC-UHFFFAOYSA-N
XLogP0.61
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 63768719) is 8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is Cc1nnc(CN2C3CCC2CC(O)C3)n1C.
What is the InChIKey of 8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is ZGDABURNLIVENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-8-13-14-12(15(8)2)7-16-9-3-4-10(16)6-11(17)5-9/h9-11,17H,3-7H2,1-2H3.
What are the key properties of 8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 236.32 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 63768719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).