2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol

C14H16N4O7 — CID 59360726

IUPAC2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc(OCc2cn(C3OCC(O)C(O)C3O)nn2)cc1
InChIInChI=1S/C14H16N4O7/c19-11-7-25-14(13(21)12(11)20)17-5-8(15-16-17)6-24-10-3-1-9(2-4-10)18(22)23/h1-5,11-14,19-21H,6-7H2
InChIKeySJWFPMNWLXYFTK-UHFFFAOYSA-N
MW352.30 g/mol
LogP-0.62
Rot. Bonds5

About 2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol

2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol (PubChem CID 59360726) has the molecular formula C14H16N4O7 and a molecular weight of 352.30 g/mol. Its IUPAC name is 2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol
PubChem CID59360726
Molecular FormulaC14H16N4O7
Molecular Weight352.30 g/mol
Exact Mass352.10
IUPAC Name2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc(OCc2cn(C3OCC(O)C(O)C3O)nn2)cc1
InChIInChI=1S/C14H16N4O7/c19-11-7-25-14(13(21)12(11)20)17-5-8(15-16-17)6-24-10-3-1-9(2-4-10)18(22)23/h1-5,11-14,19-21H,6-7H2
InChIKeySJWFPMNWLXYFTK-UHFFFAOYSA-N
XLogP-0.62
TPSA153.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol?
The IUPAC name of 2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol (CID 59360726) is 2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for 2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol is O=[N+]([O-])c1ccc(OCc2cn(C3OCC(O)C(O)C3O)nn2)cc1.
What is the InChIKey of 2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol?
The InChIKey is SJWFPMNWLXYFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O7/c19-11-7-25-14(13(21)12(11)20)17-5-8(15-16-17)6-24-10-3-1-9(2-4-10)18(22)23/h1-5,11-14,19-21H,6-7H2.
What are the key properties of 2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol?
2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol has a molecular weight of 352.30 g/mol, XLogP of -0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 59360726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).