1-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzotriazole

C13H8N8O2 — CID 22539213

IUPAC1-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzotriazole
SMILESO=[N+]([O-])c1c(-n2ccnc2)ncnc1-n1nnc2ccccc21
InChIInChI=1S/C13H8N8O2/c22-21(23)11-12(19-6-5-14-8-19)15-7-16-13(11)20-10-4-2-1-3-9(10)17-18-20/h1-8H
InChIKeyASINIGNDVDERSS-UHFFFAOYSA-N
MW308.26 g/mol
LogP1.30
Rot. Bonds3

About 1-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzotriazole

1-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzotriazole (PubChem CID 22539213) has the molecular formula C13H8N8O2 and a molecular weight of 308.26 g/mol. Its IUPAC name is 1-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzotriazole.

Molecular Properties

Compound Name1-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzotriazole
PubChem CID22539213
Molecular FormulaC13H8N8O2
Molecular Weight308.26 g/mol
Exact Mass308.08
IUPAC Name1-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzotriazole
SMILESO=[N+]([O-])c1c(-n2ccnc2)ncnc1-n1nnc2ccccc21
InChIInChI=1S/C13H8N8O2/c22-21(23)11-12(19-6-5-14-8-19)15-7-16-13(11)20-10-4-2-1-3-9(10)17-18-20/h1-8H
InChIKeyASINIGNDVDERSS-UHFFFAOYSA-N
XLogP1.30
TPSA117.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole
CID 23490239
6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine
CID 23478853
1-(6-ethoxy-5-nitropyrimidin-4-yl)benzotriazole
CID 22537286
1-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]benzotriazole
CID 23481888
1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
CID 22531526
1-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]benzotriazole
CID 23488648
6-(benzotriazol-1-yl)-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532015
1-(4-imidazol-1-ylphenyl)benzotriazole
CID 71124200
N-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]quinolin-8-amine
CID 22527352
6-(benzotriazol-1-yl)-N-(4-bromo-2-fluorophenyl)-5-nitropyrimidin-4-amine
CID 22537752
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22537094
N-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)quinolin-5-amine
CID 22537695

Frequently Asked Questions

What is the IUPAC name of 1-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzotriazole?
The IUPAC name of 1-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzotriazole (CID 22539213) is 1-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzotriazole.
What is the SMILES notation for 1-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzotriazole?
The canonical SMILES for 1-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzotriazole is O=[N+]([O-])c1c(-n2ccnc2)ncnc1-n1nnc2ccccc21.
What is the InChIKey of 1-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzotriazole?
The InChIKey is ASINIGNDVDERSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N8O2/c22-21(23)11-12(19-6-5-14-8-19)15-7-16-13(11)20-10-4-2-1-3-9(10)17-18-20/h1-8H.
What are the key properties of 1-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzotriazole?
1-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzotriazole has a molecular weight of 308.26 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzotriazole is sourced from PubChem (CID 22539213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).