1P4

3,3',3''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]tripropan-1-ol

Created:2013-04-18
Last modified:  2014-10-22

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count0
Bond Count63
Aromatic Bond Count15
2D diagram of 1P4

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Chemical Component Summary

Name3,3',3''-[nitrilotris(methanediyl-1H-1,2,3-triazole-4,1-diyl)]tripropan-1-ol
Systematic Name (OpenEye OEToolkits)3-[4-[[bis[[1-(3-oxidanylpropyl)-1,2,3-triazol-4-yl]methyl]amino]methyl]-1,2,3-triazol-1-yl]propan-1-ol
FormulaC18 H30 N10 O3
Molecular Weight434.496
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OCCCn1nnc(c1)CN(Cc2nnn(c2)CCCO)Cc3nnn(c3)CCCO
SMILESCACTVS3.370OCCCn1cc(CN(Cc2cn(CCCO)nn2)Cc3cn(CCCO)nn3)nn1
SMILESOpenEye OEToolkits1.7.6c1c(nnn1CCCO)CN(Cc2cn(nn2)CCCO)Cc3cn(nn3)CCCO
Canonical SMILESCACTVS3.370 OCCCn1cc(CN(Cc2cn(CCCO)nn2)Cc3cn(CCCO)nn3)nn1
Canonical SMILESOpenEye OEToolkits1.7.6 c1c(nnn1CCCO)CN(Cc2cn(nn2)CCCO)Cc3cn(nn3)CCCO
InChIInChI1.03 InChI=1S/C18H30N10O3/c29-7-1-4-26-13-16(19-22-26)10-25(11-17-14-27(23-20-17)5-2-8-30)12-18-15-28(24-21-18)6-3-9-31/h13-15,29-31H,1-12H2
InChIKeyInChI1.03 VAKXPQHQQNOUEZ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 85325313