[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate

C31H31N5O10 — CID 10579899

IUPAC[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)c1nnc2nc(-c3ccccc3)c(-c3ccccc3)nn12
InChIInChI=1S/C31H31N5O10/c1-17(37)42-16-24(43-18(2)38)27(44-19(3)39)28(45-20(4)40)29(46-21(5)41)30-33-34-31-32-25(22-12-8-6-9-13-22)26(35-36(30)31)23-14-10-7-11-15-23/h6-15,24,27-29H,16H2,1-5H3/t24-,27+,28+,29-/m1/s1
InChIKeyPEFKYSVKXFYTGS-ZLPBPMGLSA-N
MW633.61 g/mol
LogP2.82
Rot. Bonds12

About [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate

[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate (PubChem CID 10579899) has the molecular formula C31H31N5O10 and a molecular weight of 633.61 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate
PubChem CID10579899
Molecular FormulaC31H31N5O10
Molecular Weight633.61 g/mol
Exact Mass633.21
IUPAC Name[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)c1nnc2nc(-c3ccccc3)c(-c3ccccc3)nn12
InChIInChI=1S/C31H31N5O10/c1-17(37)42-16-24(43-18(2)38)27(44-19(3)39)28(45-20(4)40)29(46-21(5)41)30-33-34-31-32-25(22-12-8-6-9-13-22)26(35-36(30)31)23-14-10-7-11-15-23/h6-15,24,27-29H,16H2,1-5H3/t24-,27+,28+,29-/m1/s1
InChIKeyPEFKYSVKXFYTGS-ZLPBPMGLSA-N
XLogP2.82
TPSA187.47 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.61
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate
CID 10579900
[(2R,3S,4S)-2,3,4-triacetyloxy-4-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)butyl] acetate
CID 10602969
[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(5-oxo-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)pentyl] acetate
CID 135542714
[(2R,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate
CID 7784701
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(2-methyl-3,5,8-trioxo-4-phenylisoquinolin-1-yl)pentyl] acetate
CID 102383058
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(4-cyano-1-methyl-6-oxo-5-phenyl-2-pyridinyl)pentyl] acetate
CID 101188159
[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
(2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate
CID 14887016
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)pentyl] acetate
CID 16750841
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(1H-1,2,4-triazol-5-yl)pentyl] acetate
CID 11407737
[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate
CID 2817327

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate?
The IUPAC name of [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate (CID 10579899) is [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate?
The canonical SMILES for [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)c1nnc2nc(-c3ccccc3)c(-c3ccccc3)nn12.
What is the InChIKey of [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate?
The InChIKey is PEFKYSVKXFYTGS-ZLPBPMGLSA-N. The full InChI is InChI=1S/C31H31N5O10/c1-17(37)42-16-24(43-18(2)38)27(44-19(3)39)28(45-20(4)40)29(46-21(5)41)30-33-34-31-32-25(22-12-8-6-9-13-22)26(35-36(30)31)23-14-10-7-11-15-23/h6-15,24,27-29H,16H2,1-5H3/t24-,27+,28+,29-/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate?
[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate has a molecular weight of 633.61 g/mol, XLogP of 2.82, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate is sourced from PubChem (CID 10579899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).