[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-cyano-4-(1,2,4-triazol-1-yl)pyrrolo[2,3-d]triazin-7-yl]oxolan-2-yl]methyl benzoate

C34H24N8O7 — CID 5278275

IUPAC[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-cyano-4-(1,2,4-triazol-1-yl)pyrrolo[2,3-d]triazin-7-yl]oxolan-2-yl]methyl benzoate
SMILESN#Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c2nnnc(-n3cncn3)c12
InChIInChI=1S/C34H24N8O7/c35-16-24-17-41(29-26(24)30(39-40-38-29)42-20-36-19-37-42)31-28(49-34(45)23-14-8-3-9-15-23)27(48-33(44)22-12-6-2-7-13-22)25(47-31)18-46-32(43)21-10-4-1-5-11-21/h1-15,17,19-20,25,27-28,31H,18H2/t25-,27-,28-,31-/m1/s1
InChIKeyWRNLHYSGJQALIL-QWOIFIOOSA-N
MW656.62 g/mol
LogP3.48
Rot. Bonds9

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-cyano-4-(1,2,4-triazol-1-yl)pyrrolo[2,3-d]triazin-7-yl]oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-cyano-4-(1,2,4-triazol-1-yl)pyrrolo[2,3-d]triazin-7-yl]oxolan-2-yl]methyl benzoate (PubChem CID 5278275) has the molecular formula C34H24N8O7 and a molecular weight of 656.62 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-cyano-4-(1,2,4-triazol-1-yl)pyrrolo[2,3-d]triazin-7-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-cyano-4-(1,2,4-triazol-1-yl)pyrrolo[2,3-d]triazin-7-yl]oxolan-2-yl]methyl benzoate
PubChem CID5278275
Molecular FormulaC34H24N8O7
Molecular Weight656.62 g/mol
Exact Mass656.18
IUPAC Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-cyano-4-(1,2,4-triazol-1-yl)pyrrolo[2,3-d]triazin-7-yl]oxolan-2-yl]methyl benzoate
SMILESN#Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c2nnnc(-n3cncn3)c12
InChIInChI=1S/C34H24N8O7/c35-16-24-17-41(29-26(24)30(39-40-38-29)42-20-36-19-37-42)31-28(49-34(45)23-14-8-3-9-15-23)27(48-33(44)22-12-6-2-7-13-22)25(47-31)18-46-32(43)21-10-4-1-5-11-21/h1-15,17,19-20,25,27-28,31H,18H2/t25-,27-,28-,31-/m1/s1
InChIKeyWRNLHYSGJQALIL-QWOIFIOOSA-N
XLogP3.48
TPSA186.23 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.62
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-cyano-4-(1,2,4-triazol-1-yl)pyrrolo[2,3-d]triazin-7-yl]oxolan-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-cyano-4-(1,2,4-triazol-1-yl)pyrrolo[2,3-d]triazin-7-yl]oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-cyano-4-(1,2,4-triazol-1-yl)pyrrolo[2,3-d]triazin-7-yl]oxolan-2-yl]methyl benzoate (CID 5278275) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-cyano-4-(1,2,4-triazol-1-yl)pyrrolo[2,3-d]triazin-7-yl]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-cyano-4-(1,2,4-triazol-1-yl)pyrrolo[2,3-d]triazin-7-yl]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-cyano-4-(1,2,4-triazol-1-yl)pyrrolo[2,3-d]triazin-7-yl]oxolan-2-yl]methyl benzoate is N#Cc1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c2nnnc(-n3cncn3)c12.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-cyano-4-(1,2,4-triazol-1-yl)pyrrolo[2,3-d]triazin-7-yl]oxolan-2-yl]methyl benzoate?
The InChIKey is WRNLHYSGJQALIL-QWOIFIOOSA-N. The full InChI is InChI=1S/C34H24N8O7/c35-16-24-17-41(29-26(24)30(39-40-38-29)42-20-36-19-37-42)31-28(49-34(45)23-14-8-3-9-15-23)27(48-33(44)22-12-6-2-7-13-22)25(47-31)18-46-32(43)21-10-4-1-5-11-21/h1-15,17,19-20,25,27-28,31H,18H2/t25-,27-,28-,31-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-cyano-4-(1,2,4-triazol-1-yl)pyrrolo[2,3-d]triazin-7-yl]oxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-cyano-4-(1,2,4-triazol-1-yl)pyrrolo[2,3-d]triazin-7-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 656.62 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-cyano-4-(1,2,4-triazol-1-yl)pyrrolo[2,3-d]triazin-7-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 5278275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).