1-(3-fluoro-5-methoxy-2-nitrophenyl)-1,2,4-triazole-3-carbonitrile

C10H6FN5O3 — CID 133426465

IUPAC1-(3-fluoro-5-methoxy-2-nitrophenyl)-1,2,4-triazole-3-carbonitrile
SMILESCOc1cc(F)c([N+](=O)[O-])c(-n2cnc(C#N)n2)c1
InChIInChI=1S/C10H6FN5O3/c1-19-6-2-7(11)10(16(17)18)8(3-6)15-5-13-9(4-12)14-15/h2-3,5H,1H3
InChIKeyAKSHXFOKICKMSU-UHFFFAOYSA-N
MW263.19 g/mol
LogP1.19
Rot. Bonds3

About 1-(3-fluoro-5-methoxy-2-nitrophenyl)-1,2,4-triazole-3-carbonitrile

1-(3-fluoro-5-methoxy-2-nitrophenyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 133426465) has the molecular formula C10H6FN5O3 and a molecular weight of 263.19 g/mol. Its IUPAC name is 1-(3-fluoro-5-methoxy-2-nitrophenyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(3-fluoro-5-methoxy-2-nitrophenyl)-1,2,4-triazole-3-carbonitrile
PubChem CID133426465
Molecular FormulaC10H6FN5O3
Molecular Weight263.19 g/mol
Exact Mass263.05
IUPAC Name1-(3-fluoro-5-methoxy-2-nitrophenyl)-1,2,4-triazole-3-carbonitrile
SMILESCOc1cc(F)c([N+](=O)[O-])c(-n2cnc(C#N)n2)c1
InChIInChI=1S/C10H6FN5O3/c1-19-6-2-7(11)10(16(17)18)8(3-6)15-5-13-9(4-12)14-15/h2-3,5H,1H3
InChIKeyAKSHXFOKICKMSU-UHFFFAOYSA-N
XLogP1.19
TPSA106.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.19
LogP ≤ 51.19
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

1-fluoro-3,5-dimethoxy-2-nitrobenzene
CID 71490874
1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)-1,2,4-triazole-3-carbonitrile
CID 66028433
5-[4-(3-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
CID 133341228
4-(3-cyano-1,2,4-triazol-1-yl)-N-methyl-3-nitrobenzamide
CID 47370554
N-(3,5-dimethoxyphenyl)-1-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133337409
1-(3-fluoro-5-methoxy-2-nitrophenyl)-4-(triazol-1-yl)piperidine
CID 133455633
1-(7-fluoro-5-nitroquinolin-8-yl)-1,2,4-triazole-3-carbonitrile
CID 83163767
1,3,5-trimethoxy-2-nitrobenzene
CID 518903
N-[3-(benzimidazol-1-yl)propyl]-3-fluoro-5-methoxy-2-nitroaniline
CID 133426218
4-fluoro-3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]benzonitrile
CID 133341137
2-[1-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylacetamide
CID 133341450
1-(3,5-difluoro-2-nitrophenyl)imidazole-2-carbonitrile
CID 115509936

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methoxy-2-nitrophenyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(3-fluoro-5-methoxy-2-nitrophenyl)-1,2,4-triazole-3-carbonitrile (CID 133426465) is 1-(3-fluoro-5-methoxy-2-nitrophenyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(3-fluoro-5-methoxy-2-nitrophenyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(3-fluoro-5-methoxy-2-nitrophenyl)-1,2,4-triazole-3-carbonitrile is COc1cc(F)c([N+](=O)[O-])c(-n2cnc(C#N)n2)c1.
What is the InChIKey of 1-(3-fluoro-5-methoxy-2-nitrophenyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is AKSHXFOKICKMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FN5O3/c1-19-6-2-7(11)10(16(17)18)8(3-6)15-5-13-9(4-12)14-15/h2-3,5H,1H3.
What are the key properties of 1-(3-fluoro-5-methoxy-2-nitrophenyl)-1,2,4-triazole-3-carbonitrile?
1-(3-fluoro-5-methoxy-2-nitrophenyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 263.19 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methoxy-2-nitrophenyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 133426465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).