1-(7-fluoro-5-nitroquinolin-8-yl)-1,2,4-triazole-3-carbonitrile

C12H5FN6O2 — CID 83163767

IUPAC1-(7-fluoro-5-nitroquinolin-8-yl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2c(F)cc([N+](=O)[O-])c3cccnc23)n1
InChIInChI=1S/C12H5FN6O2/c13-8-4-9(19(20)21)7-2-1-3-15-11(7)12(8)18-6-16-10(5-14)17-18/h1-4,6H
InChIKeyBLJPYHNLOGXWQO-UHFFFAOYSA-N
MW284.21 g/mol
LogP1.73
Rot. Bonds2

About 1-(7-fluoro-5-nitroquinolin-8-yl)-1,2,4-triazole-3-carbonitrile

1-(7-fluoro-5-nitroquinolin-8-yl)-1,2,4-triazole-3-carbonitrile (PubChem CID 83163767) has the molecular formula C12H5FN6O2 and a molecular weight of 284.21 g/mol. Its IUPAC name is 1-(7-fluoro-5-nitroquinolin-8-yl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(7-fluoro-5-nitroquinolin-8-yl)-1,2,4-triazole-3-carbonitrile
PubChem CID83163767
Molecular FormulaC12H5FN6O2
Molecular Weight284.21 g/mol
Exact Mass284.05
IUPAC Name1-(7-fluoro-5-nitroquinolin-8-yl)-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(-c2c(F)cc([N+](=O)[O-])c3cccnc23)n1
InChIInChI=1S/C12H5FN6O2/c13-8-4-9(19(20)21)7-2-1-3-15-11(7)12(8)18-6-16-10(5-14)17-18/h1-4,6H
InChIKeyBLJPYHNLOGXWQO-UHFFFAOYSA-N
XLogP1.73
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.21
LogP ≤ 51.73
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

7-fluoro-8-(4-iodopyrazol-1-yl)-5-nitroquinoline
CID 83164157
N-but-3-yn-2-yl-7-fluoro-5-nitroquinolin-8-amine
CID 114418109
[1-(7-fluoro-5-nitroquinolin-8-yl)pyrrolidin-3-yl]methanol
CID 83164690
5-fluoro-8-methoxy-7-nitroquinoline
CID 166150140
2-(7-fluoro-5-nitroquinolin-8-yl)sulfanylethanol
CID 83165539
3-(7-fluoro-5-nitroquinolin-8-yl)-4-methylpentan-2-ol
CID 83164695
3-(7-fluoro-5-nitroquinolin-8-yl)oxypropan-1-amine
CID 83166049
3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutan-2-ol
CID 107771097
2-[(7-fluoro-5-nitroquinolin-8-yl)-(2-hydroxyethyl)amino]ethanol
CID 83164503
7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine
CID 83163974
1-(7-fluoro-5-nitroquinolin-8-yl)-N-methylpropan-2-amine
CID 83163979
N'-(7-fluoro-5-nitroquinolin-8-yl)-N'-methylethane-1,2-diamine
CID 83165215

Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-5-nitroquinolin-8-yl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(7-fluoro-5-nitroquinolin-8-yl)-1,2,4-triazole-3-carbonitrile (CID 83163767) is 1-(7-fluoro-5-nitroquinolin-8-yl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(7-fluoro-5-nitroquinolin-8-yl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(7-fluoro-5-nitroquinolin-8-yl)-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(-c2c(F)cc([N+](=O)[O-])c3cccnc23)n1.
What is the InChIKey of 1-(7-fluoro-5-nitroquinolin-8-yl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is BLJPYHNLOGXWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5FN6O2/c13-8-4-9(19(20)21)7-2-1-3-15-11(7)12(8)18-6-16-10(5-14)17-18/h1-4,6H.
What are the key properties of 1-(7-fluoro-5-nitroquinolin-8-yl)-1,2,4-triazole-3-carbonitrile?
1-(7-fluoro-5-nitroquinolin-8-yl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 284.21 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-5-nitroquinolin-8-yl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 83163767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).