3-[(4-nitrophenoxy)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole

C11H9N5O3 — CID 71345148

IUPAC3-[(4-nitrophenoxy)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESO=[N+]([O-])c1ccc(OCc2nnc3cc[nH]n23)cc1
InChIInChI=1S/C11H9N5O3/c17-16(18)8-1-3-9(4-2-8)19-7-11-14-13-10-5-6-12-15(10)11/h1-6,12H,7H2
InChIKeyUSPGZHWKALMIOL-UHFFFAOYSA-N
MW259.23 g/mol
LogP1.54
Rot. Bonds4

About 3-[(4-nitrophenoxy)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole

3-[(4-nitrophenoxy)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole (PubChem CID 71345148) has the molecular formula C11H9N5O3 and a molecular weight of 259.23 g/mol. Its IUPAC name is 3-[(4-nitrophenoxy)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole.

Molecular Properties

Compound Name3-[(4-nitrophenoxy)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
PubChem CID71345148
Molecular FormulaC11H9N5O3
Molecular Weight259.23 g/mol
Exact Mass259.07
IUPAC Name3-[(4-nitrophenoxy)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESO=[N+]([O-])c1ccc(OCc2nnc3cc[nH]n23)cc1
InChIInChI=1S/C11H9N5O3/c17-16(18)8-1-3-9(4-2-8)19-7-11-14-13-10-5-6-12-15(10)11/h1-6,12H,7H2
InChIKeyUSPGZHWKALMIOL-UHFFFAOYSA-N
XLogP1.54
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[(4-nitrophenoxy)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The IUPAC name of 3-[(4-nitrophenoxy)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole (CID 71345148) is 3-[(4-nitrophenoxy)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole.
What is the SMILES notation for 3-[(4-nitrophenoxy)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The canonical SMILES for 3-[(4-nitrophenoxy)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole is O=[N+]([O-])c1ccc(OCc2nnc3cc[nH]n23)cc1.
What is the InChIKey of 3-[(4-nitrophenoxy)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
The InChIKey is USPGZHWKALMIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O3/c17-16(18)8-1-3-9(4-2-8)19-7-11-14-13-10-5-6-12-15(10)11/h1-6,12H,7H2.
What are the key properties of 3-[(4-nitrophenoxy)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole?
3-[(4-nitrophenoxy)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole has a molecular weight of 259.23 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenoxy)methyl]-5H-pyrazolo[5,1-c][1,2,4]triazole is sourced from PubChem (CID 71345148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).