1-[(3,5-dinitrophenyl)methyl]triazole

C9H7N5O4 — CID 102593384

IUPAC1-[(3,5-dinitrophenyl)methyl]triazole
SMILESO=[N+]([O-])c1cc(Cn2ccnn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H7N5O4/c15-13(16)8-3-7(4-9(5-8)14(17)18)6-12-2-1-10-11-12/h1-5H,6H2
InChIKeyHSTOFEXMCYJDFX-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.14
Rot. Bonds4

About 1-[(3,5-dinitrophenyl)methyl]triazole

1-[(3,5-dinitrophenyl)methyl]triazole (PubChem CID 102593384) has the molecular formula C9H7N5O4 and a molecular weight of 249.19 g/mol. Its IUPAC name is 1-[(3,5-dinitrophenyl)methyl]triazole.

Molecular Properties

Compound Name1-[(3,5-dinitrophenyl)methyl]triazole
PubChem CID102593384
Molecular FormulaC9H7N5O4
Molecular Weight249.19 g/mol
Exact Mass249.05
IUPAC Name1-[(3,5-dinitrophenyl)methyl]triazole
SMILESO=[N+]([O-])c1cc(Cn2ccnn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H7N5O4/c15-13(16)8-3-7(4-9(5-8)14(17)18)6-12-2-1-10-11-12/h1-5H,6H2
InChIKeyHSTOFEXMCYJDFX-UHFFFAOYSA-N
XLogP1.14
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

1-[(4-methoxy-3,5-dinitrophenyl)methyl]triazole
CID 102593386
1-[(2-fluoro-4-nitrophenyl)methyl]triazole
CID 86816515
N-[(3-bromo-5-nitrophenyl)methyl]-3-(triazol-1-yl)propan-1-amine
CID 103351045
1-[(3,5-dichlorophenyl)methyl]triazole
CID 167791841
1-[2-(4-nitrophenoxy)ethyl]triazole
CID 18516987
1-[(4-nitrosophenyl)methyl]triazole
CID 129064924
1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419889
1-(iodomethyl)-3,5-dinitrobenzene
CID 22609073
1-(naphthalen-2-ylmethyl)triazole
CID 99621546
1-[(3-chlorophenyl)methyl]triazole
CID 12811466
1-[(3-fluorophenyl)methyl]triazole
CID 12811470
1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid
CID 112647609

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dinitrophenyl)methyl]triazole?
The IUPAC name of 1-[(3,5-dinitrophenyl)methyl]triazole (CID 102593384) is 1-[(3,5-dinitrophenyl)methyl]triazole.
What is the SMILES notation for 1-[(3,5-dinitrophenyl)methyl]triazole?
The canonical SMILES for 1-[(3,5-dinitrophenyl)methyl]triazole is O=[N+]([O-])c1cc(Cn2ccnn2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3,5-dinitrophenyl)methyl]triazole?
The InChIKey is HSTOFEXMCYJDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O4/c15-13(16)8-3-7(4-9(5-8)14(17)18)6-12-2-1-10-11-12/h1-5H,6H2.
What are the key properties of 1-[(3,5-dinitrophenyl)methyl]triazole?
1-[(3,5-dinitrophenyl)methyl]triazole has a molecular weight of 249.19 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dinitrophenyl)methyl]triazole is sourced from PubChem (CID 102593384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).