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

C12H10N6O3 — CID 22537286

IUPAC1-(6-ethoxy-5-nitropyrimidin-4-yl)benzotriazole
SMILESCCOc1ncnc(-n2nnc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C12H10N6O3/c1-2-21-12-10(18(19)20)11(13-7-14-12)17-9-6-4-3-5-8(9)15-16-17/h3-7H,2H2,1H3
InChIKeyJLIVPIXILKNRJM-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.52
Rot. Bonds4

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

1-(6-ethoxy-5-nitropyrimidin-4-yl)benzotriazole (PubChem CID 22537286) has the molecular formula C12H10N6O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is 1-(6-ethoxy-5-nitropyrimidin-4-yl)benzotriazole.

Molecular Properties

Compound Name1-(6-ethoxy-5-nitropyrimidin-4-yl)benzotriazole
PubChem CID22537286
Molecular FormulaC12H10N6O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Name1-(6-ethoxy-5-nitropyrimidin-4-yl)benzotriazole
SMILESCCOc1ncnc(-n2nnc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C12H10N6O3/c1-2-21-12-10(18(19)20)11(13-7-14-12)17-9-6-4-3-5-8(9)15-16-17/h3-7H,2H2,1H3
InChIKeyJLIVPIXILKNRJM-UHFFFAOYSA-N
XLogP1.52
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

6-(benzotriazol-1-yl)-N-tert-butyl-5-nitropyrimidin-4-amine
CID 23478853
1-[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole
CID 23490239
1-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzotriazole
CID 22539213
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-[6-(2,3-dihydroindol-1-yl)-5-nitropyrimidin-4-yl]benzotriazole
CID 23481888
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22537159
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22537094
1-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-3,4-dihydro-2H-quinoline
CID 22531526
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22535161
N'-[6-(benzotriazol-1-yl)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 22536893
4-ethoxy-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 22537250

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxy-5-nitropyrimidin-4-yl)benzotriazole?
The IUPAC name of 1-(6-ethoxy-5-nitropyrimidin-4-yl)benzotriazole (CID 22537286) is 1-(6-ethoxy-5-nitropyrimidin-4-yl)benzotriazole.
What is the SMILES notation for 1-(6-ethoxy-5-nitropyrimidin-4-yl)benzotriazole?
The canonical SMILES for 1-(6-ethoxy-5-nitropyrimidin-4-yl)benzotriazole is CCOc1ncnc(-n2nnc3ccccc32)c1[N+](=O)[O-].
What is the InChIKey of 1-(6-ethoxy-5-nitropyrimidin-4-yl)benzotriazole?
The InChIKey is JLIVPIXILKNRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O3/c1-2-21-12-10(18(19)20)11(13-7-14-12)17-9-6-4-3-5-8(9)15-16-17/h3-7H,2H2,1H3.
What are the key properties of 1-(6-ethoxy-5-nitropyrimidin-4-yl)benzotriazole?
1-(6-ethoxy-5-nitropyrimidin-4-yl)benzotriazole has a molecular weight of 286.25 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethoxy-5-nitropyrimidin-4-yl)benzotriazole is sourced from PubChem (CID 22537286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).