9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol

C18H23N3O5 — CID 59343187

IUPAC9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
SMILESOC1C2OCCCOC(C(Cn3cc(Cc4ccccc4)nn3)O2)C1O
InChIInChI=1S/C18H23N3O5/c22-15-16(23)18-25-8-4-7-24-17(15)14(26-18)11-21-10-13(19-20-21)9-12-5-2-1-3-6-12/h1-3,5-6,10,14-18,22-23H,4,7-9,11H2
InChIKeyIQWKUFCTKDUXQA-UHFFFAOYSA-N
MW361.40 g/mol
LogP0.12
Rot. Bonds4

About 9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol

9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol (PubChem CID 59343187) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol.

Molecular Properties

Compound Name9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
PubChem CID59343187
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
SMILESOC1C2OCCCOC(C(Cn3cc(Cc4ccccc4)nn3)O2)C1O
InChIInChI=1S/C18H23N3O5/c22-15-16(23)18-25-8-4-7-24-17(15)14(26-18)11-21-10-13(19-20-21)9-12-5-2-1-3-6-12/h1-3,5-6,10,14-18,22-23H,4,7-9,11H2
InChIKeyIQWKUFCTKDUXQA-UHFFFAOYSA-N
XLogP0.12
TPSA98.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol with MolForge

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Related Compounds

1-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4-benzyltriazole
CID 24879356
9-[[2-(aminomethyl)phenyl]methylsulfanylmethyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;hydrochloride
CID 123250128
1,4-dibenzyltriazole
CID 56663361
4-benzyl-1-(methylsulfanylmethyl)triazole
CID 134860411
1-(4-benzyltriazol-1-yl)-N,N-bis[(4-benzyltriazol-1-yl)methyl]methanamine
CID 102145799
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-35-[(4-methyltriazol-1-yl)methyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 132530491
9-[[(4-bromophenyl)methylamino]methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
CID 59343144
9-[(4-hydroxyanilino)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol
CID 59343176
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5-[[4-[2,3-bis[[1-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]triazol-4-yl]methoxy]propoxymethyl]triazol-1-yl]methyl]-10,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 25169659
N-benzyl-2-[(2S,3R,4S,5S)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 162828848
[4-(4-benzyltriazol-1-yl)piperidin-1-yl]-[(2R)-oxan-2-yl]methanone
CID 31054807
2-[(4-benzyltriazol-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-carbonitrile
CID 44818953

Frequently Asked Questions

What is the IUPAC name of 9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The IUPAC name of 9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol (CID 59343187) is 9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol.
What is the SMILES notation for 9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The canonical SMILES for 9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol is OC1C2OCCCOC(C(Cn3cc(Cc4ccccc4)nn3)O2)C1O.
What is the InChIKey of 9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
The InChIKey is IQWKUFCTKDUXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c22-15-16(23)18-25-8-4-7-24-17(15)14(26-18)11-21-10-13(19-20-21)9-12-5-2-1-3-6-12/h1-3,5-6,10,14-18,22-23H,4,7-9,11H2.
What are the key properties of 9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol?
9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol has a molecular weight of 361.40 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-benzyltriazol-1-yl)methyl]-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol is sourced from PubChem (CID 59343187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).