[(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

C28H27N5O8 — CID 10602969

IUPAC[(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
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)c1nnc2nc(-c3ccccc3)c(-c3ccccc3)nn12
InChIInChI=1S/C28H27N5O8/c1-16(34)38-15-22(39-17(2)35)25(40-18(3)36)26(41-19(4)37)27-30-31-28-29-23(20-11-7-5-8-12-20)24(32-33(27)28)21-13-9-6-10-14-21/h5-14,22,25-26H,15H2,1-4H3/t22-,25-,26-/m1/s1
InChIKeyULSJFTXNPYVRGI-DNRSQYFGSA-N
MW561.55 g/mol
LogP2.88
Rot. Bonds10

About [(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

[(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 (PubChem CID 10602969) has the molecular formula C28H27N5O8 and a molecular weight of 561.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10602969
Molecular FormulaC28H27N5O8
Molecular Weight561.55 g/mol
Exact Mass561.19
IUPAC Name[(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
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)c1nnc2nc(-c3ccccc3)c(-c3ccccc3)nn12
InChIInChI=1S/C28H27N5O8/c1-16(34)38-15-22(39-17(2)35)25(40-18(3)36)26(41-19(4)37)27-30-31-28-29-23(20-11-7-5-8-12-20)24(32-33(27)28)21-13-9-6-10-14-21/h5-14,22,25-26H,15H2,1-4H3/t22-,25-,26-/m1/s1
InChIKeyULSJFTXNPYVRGI-DNRSQYFGSA-N
XLogP2.88
TPSA161.17 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.55
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate
CID 7784701
(2,3,4-triacetyloxy-4-quinoxalin-2-ylbutyl) acetate
CID 14887016
[(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,4S)-4-[5-(N-acetylanilino)-1,3,4-thiadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate
CID 10973230
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
[(2R,3R,4S)-2,3,4-triacetyloxy-4-(1,3-diacetyl-2-oxoimidazol-4-yl)butyl] acetate
CID 27059695
[(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,4S,5R)-2,3,4,5-tetraacetyloxy-5-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)pentyl] acetate
CID 16750841
[2,3-diacetyloxy-3-(1-phenyltriazol-4-yl)propyl] acetate
CID 600107
(2,3-diacetyloxy-3-pyridin-2-ylpropyl) acetate
CID 134835456

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[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,4S)-2,3,4-triacetyloxy-4-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)butyl] acetate?
The InChIKey is ULSJFTXNPYVRGI-DNRSQYFGSA-N. The full InChI is InChI=1S/C28H27N5O8/c1-16(34)38-15-22(39-17(2)35)25(40-18(3)36)26(41-19(4)37)27-30-31-28-29-23(20-11-7-5-8-12-20)24(32-33(27)28)21-13-9-6-10-14-21/h5-14,22,25-26H,15H2,1-4H3/t22-,25-,26-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 561.55 g/mol, XLogP of 2.88, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10602969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).