5-nitro-8-(1,2,4-triazol-1-yl)quinoline

C11H7N5O2 — CID 63812335

IUPAC5-nitro-8-(1,2,4-triazol-1-yl)quinoline
SMILESO=[N+]([O-])c1ccc(-n2cncn2)c2ncccc12
InChIInChI=1S/C11H7N5O2/c17-16(18)9-3-4-10(15-7-12-6-14-15)11-8(9)2-1-5-13-11/h1-7H
InChIKeyOIAAZTQBAMUEMO-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.72
Rot. Bonds2

About 5-nitro-8-(1,2,4-triazol-1-yl)quinoline

5-nitro-8-(1,2,4-triazol-1-yl)quinoline (PubChem CID 63812335) has the molecular formula C11H7N5O2 and a molecular weight of 241.21 g/mol. Its IUPAC name is 5-nitro-8-(1,2,4-triazol-1-yl)quinoline.

Molecular Properties

Compound Name5-nitro-8-(1,2,4-triazol-1-yl)quinoline
PubChem CID63812335
Molecular FormulaC11H7N5O2
Molecular Weight241.21 g/mol
Exact Mass241.06
IUPAC Name5-nitro-8-(1,2,4-triazol-1-yl)quinoline
SMILESO=[N+]([O-])c1ccc(-n2cncn2)c2ncccc12
InChIInChI=1S/C11H7N5O2/c17-16(18)9-3-4-10(15-7-12-6-14-15)11-8(9)2-1-5-13-11/h1-7H
InChIKeyOIAAZTQBAMUEMO-UHFFFAOYSA-N
XLogP1.72
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.72
H-Bond Donors ≤ 50
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 5-nitro-8-(1,2,4-triazol-1-yl)quinoline?
The IUPAC name of 5-nitro-8-(1,2,4-triazol-1-yl)quinoline (CID 63812335) is 5-nitro-8-(1,2,4-triazol-1-yl)quinoline.
What is the SMILES notation for 5-nitro-8-(1,2,4-triazol-1-yl)quinoline?
The canonical SMILES for 5-nitro-8-(1,2,4-triazol-1-yl)quinoline is O=[N+]([O-])c1ccc(-n2cncn2)c2ncccc12.
What is the InChIKey of 5-nitro-8-(1,2,4-triazol-1-yl)quinoline?
The InChIKey is OIAAZTQBAMUEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O2/c17-16(18)9-3-4-10(15-7-12-6-14-15)11-8(9)2-1-5-13-11/h1-7H.
What are the key properties of 5-nitro-8-(1,2,4-triazol-1-yl)quinoline?
5-nitro-8-(1,2,4-triazol-1-yl)quinoline has a molecular weight of 241.21 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-8-(1,2,4-triazol-1-yl)quinoline is sourced from PubChem (CID 63812335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).