5-fluoro-8-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinoline

C12H8FN5O2 — CID 47058562

IUPAC5-fluoro-8-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinoline
SMILESO=[N+]([O-])c1ncn(Cc2ccc(F)c3cccnc23)n1
InChIInChI=1S/C12H8FN5O2/c13-10-4-3-8(11-9(10)2-1-5-14-11)6-17-7-15-12(16-17)18(19)20/h1-5,7H,6H2
InChIKeyYWHOFHLNWYCWLH-UHFFFAOYSA-N
MW273.23 g/mol
LogP1.92
Rot. Bonds3

About 5-fluoro-8-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinoline

5-fluoro-8-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinoline (PubChem CID 47058562) has the molecular formula C12H8FN5O2 and a molecular weight of 273.23 g/mol. Its IUPAC name is 5-fluoro-8-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinoline.

Molecular Properties

Compound Name5-fluoro-8-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinoline
PubChem CID47058562
Molecular FormulaC12H8FN5O2
Molecular Weight273.23 g/mol
Exact Mass273.07
IUPAC Name5-fluoro-8-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinoline
SMILESO=[N+]([O-])c1ncn(Cc2ccc(F)c3cccnc23)n1
InChIInChI=1S/C12H8FN5O2/c13-10-4-3-8(11-9(10)2-1-5-14-11)6-17-7-15-12(16-17)18(19)20/h1-5,7H,6H2
InChIKeyYWHOFHLNWYCWLH-UHFFFAOYSA-N
XLogP1.92
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 51.92
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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Related Compounds

5-fluoro-8-[(5-nitropyrazol-1-yl)methyl]quinoline
CID 47066374
3-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridin-2-amine
CID 62464746
1-(naphthalen-1-ylmethyl)-3-nitro-1,2,4-triazole
CID 47058524
1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole
CID 973667
1-[(2-bromo-3-nitrophenyl)methyl]-3-nitro-1,2,4-triazole
CID 114048691
2-[1-[(5-fluoroquinolin-8-yl)methyl]triazol-4-yl]acetic acid
CID 107461284
3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 12924234
8-(2-bromopropyl)-5-nitroquinoline
CID 63202831
N-[[1-[(5-fluoroquinolin-8-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 66194468
8-[(5-fluoroquinolin-8-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63770132
6-bromo-N-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinolin-8-amine
CID 582016
5-fluoro-8-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]quinoline
CID 95309916

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-8-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinoline?
The IUPAC name of 5-fluoro-8-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinoline (CID 47058562) is 5-fluoro-8-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinoline.
What is the SMILES notation for 5-fluoro-8-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinoline?
The canonical SMILES for 5-fluoro-8-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinoline is O=[N+]([O-])c1ncn(Cc2ccc(F)c3cccnc23)n1.
What is the InChIKey of 5-fluoro-8-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinoline?
The InChIKey is YWHOFHLNWYCWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN5O2/c13-10-4-3-8(11-9(10)2-1-5-14-11)6-17-7-15-12(16-17)18(19)20/h1-5,7H,6H2.
What are the key properties of 5-fluoro-8-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinoline?
5-fluoro-8-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinoline has a molecular weight of 273.23 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-8-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinoline is sourced from PubChem (CID 47058562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).