(2R,3R,4S,5E)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentane-1,2,3,4-tetrol

C20H21N5O4 — CID 10810689

IUPAC(2R,3R,4S,5E)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@H](O)[C@@H](O)/C=N/Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C20H21N5O4/c26-12-16(28)19(29)15(27)11-21-24-20-22-17(13-7-3-1-4-8-13)18(23-25-20)14-9-5-2-6-10-14/h1-11,15-16,19,26-29H,12H2,(H,22,24,25)/b21-11+/t15-,16+,19+/m0/s1
InChIKeyMCNKMVHPGAGZDB-XHLAJBOKSA-N
MW395.42 g/mol
LogP0.68
Rot. Bonds8

About (2R,3R,4S,5E)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentane-1,2,3,4-tetrol

(2R,3R,4S,5E)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentane-1,2,3,4-tetrol (PubChem CID 10810689) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is (2R,3R,4S,5E)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(2R,3R,4S,5E)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentane-1,2,3,4-tetrol
PubChem CID10810689
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name(2R,3R,4S,5E)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentane-1,2,3,4-tetrol
SMILESOC[C@@H](O)[C@H](O)[C@@H](O)/C=N/Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C20H21N5O4/c26-12-16(28)19(29)15(27)11-21-24-20-22-17(13-7-3-1-4-8-13)18(23-25-20)14-9-5-2-6-10-14/h1-11,15-16,19,26-29H,12H2,(H,22,24,25)/b21-11+/t15-,16+,19+/m0/s1
InChIKeyMCNKMVHPGAGZDB-XHLAJBOKSA-N
XLogP0.68
TPSA143.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5E)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentane-1,2,3,4-tetrol?
The IUPAC name of (2R,3R,4S,5E)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentane-1,2,3,4-tetrol (CID 10810689) is (2R,3R,4S,5E)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentane-1,2,3,4-tetrol.
What is the SMILES notation for (2R,3R,4S,5E)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentane-1,2,3,4-tetrol?
The canonical SMILES for (2R,3R,4S,5E)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentane-1,2,3,4-tetrol is OC[C@@H](O)[C@H](O)[C@@H](O)/C=N/Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of (2R,3R,4S,5E)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentane-1,2,3,4-tetrol?
The InChIKey is MCNKMVHPGAGZDB-XHLAJBOKSA-N. The full InChI is InChI=1S/C20H21N5O4/c26-12-16(28)19(29)15(27)11-21-24-20-22-17(13-7-3-1-4-8-13)18(23-25-20)14-9-5-2-6-10-14/h1-11,15-16,19,26-29H,12H2,(H,22,24,25)/b21-11+/t15-,16+,19+/m0/s1.
What are the key properties of (2R,3R,4S,5E)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentane-1,2,3,4-tetrol?
(2R,3R,4S,5E)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentane-1,2,3,4-tetrol has a molecular weight of 395.42 g/mol, XLogP of 0.68, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5E)-5-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentane-1,2,3,4-tetrol is sourced from PubChem (CID 10810689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).