4-nitro-1-phenyltriazole

C8H6N4O2 — CID 15048683

IUPAC4-nitro-1-phenyltriazole
SMILESO=[N+]([O-])c1cn(-c2ccccc2)nn1
InChIInChI=1S/C8H6N4O2/c13-12(14)8-6-11(10-9-8)7-4-2-1-3-5-7/h1-6H
InChIKeyQBKORRFHVSENMG-UHFFFAOYSA-N
MW190.16 g/mol
LogP1.18
Rot. Bonds2

About 4-nitro-1-phenyltriazole

4-nitro-1-phenyltriazole (PubChem CID 15048683) has the molecular formula C8H6N4O2 and a molecular weight of 190.16 g/mol. Its IUPAC name is 4-nitro-1-phenyltriazole.

Molecular Properties

Compound Name4-nitro-1-phenyltriazole
PubChem CID15048683
Molecular FormulaC8H6N4O2
Molecular Weight190.16 g/mol
Exact Mass190.05
IUPAC Name4-nitro-1-phenyltriazole
SMILESO=[N+]([O-])c1cn(-c2ccccc2)nn1
InChIInChI=1S/C8H6N4O2/c13-12(14)8-6-11(10-9-8)7-4-2-1-3-5-7/h1-6H
InChIKeyQBKORRFHVSENMG-UHFFFAOYSA-N
XLogP1.18
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-nitro-1-phenylpyrazole
CID 12581098
4-nitro-1-phenylpyrazole
CID 2755894
1-phenyl-4-(4-phenylphenyl)triazole
CID 140714352
N-[(E)-1-(4-nitrophenyl)-2-(1-phenyltriazol-4-yl)ethenyl]benzamide
CID 6109355
4-methyl-5-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine
CID 133365275
4-(2-nitrophenyl)-1-(4-nitrophenyl)triazole
CID 101463885
1-(4-chlorophenyl)-4-(2-nitrophenyl)triazole
CID 132536796
5-nitro-2-(4-phenyltriazol-1-yl)pyridine
CID 57341266
1,3-dimethyl-4-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyrazol-5-amine
CID 133365455
4-(4-bromophenyl)-1-phenyltriazole
CID 58349860
4-nitro-1-propan-2-yltriazole
CID 4245308
ethane;4-(1-phenyltriazol-4-yl)benzaldehyde
CID 91438948

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-phenyltriazole?
The IUPAC name of 4-nitro-1-phenyltriazole (CID 15048683) is 4-nitro-1-phenyltriazole.
What is the SMILES notation for 4-nitro-1-phenyltriazole?
The canonical SMILES for 4-nitro-1-phenyltriazole is O=[N+]([O-])c1cn(-c2ccccc2)nn1.
What is the InChIKey of 4-nitro-1-phenyltriazole?
The InChIKey is QBKORRFHVSENMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O2/c13-12(14)8-6-11(10-9-8)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 4-nitro-1-phenyltriazole?
4-nitro-1-phenyltriazole has a molecular weight of 190.16 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-phenyltriazole is sourced from PubChem (CID 15048683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).