4-(4-fluoro-3-isocyanatophenyl)-1,2,4-triazole

C9H5FN4O — CID 169354317

IUPAC4-(4-fluoro-3-isocyanatophenyl)-1,2,4-triazole
SMILESO=C=Nc1cc(-n2cnnc2)ccc1F
InChIInChI=1S/C9H5FN4O/c10-8-2-1-7(3-9(8)11-6-15)14-4-12-13-5-14/h1-5H
InChIKeySPGJVWGRMJGJAZ-UHFFFAOYSA-N
MW204.16 g/mol
LogP1.37
Rot. Bonds2

About 4-(4-fluoro-3-isocyanatophenyl)-1,2,4-triazole

4-(4-fluoro-3-isocyanatophenyl)-1,2,4-triazole (PubChem CID 169354317) has the molecular formula C9H5FN4O and a molecular weight of 204.16 g/mol. Its IUPAC name is 4-(4-fluoro-3-isocyanatophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-fluoro-3-isocyanatophenyl)-1,2,4-triazole
PubChem CID169354317
Molecular FormulaC9H5FN4O
Molecular Weight204.16 g/mol
Exact Mass204.04
IUPAC Name4-(4-fluoro-3-isocyanatophenyl)-1,2,4-triazole
SMILESO=C=Nc1cc(-n2cnnc2)ccc1F
InChIInChI=1S/C9H5FN4O/c10-8-2-1-7(3-9(8)11-6-15)14-4-12-13-5-14/h1-5H
InChIKeySPGJVWGRMJGJAZ-UHFFFAOYSA-N
XLogP1.37
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.16
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-isocyanatophenyl)-1,2,4-triazole?
The IUPAC name of 4-(4-fluoro-3-isocyanatophenyl)-1,2,4-triazole (CID 169354317) is 4-(4-fluoro-3-isocyanatophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-(4-fluoro-3-isocyanatophenyl)-1,2,4-triazole?
The canonical SMILES for 4-(4-fluoro-3-isocyanatophenyl)-1,2,4-triazole is O=C=Nc1cc(-n2cnnc2)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-isocyanatophenyl)-1,2,4-triazole?
The InChIKey is SPGJVWGRMJGJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN4O/c10-8-2-1-7(3-9(8)11-6-15)14-4-12-13-5-14/h1-5H.
What are the key properties of 4-(4-fluoro-3-isocyanatophenyl)-1,2,4-triazole?
4-(4-fluoro-3-isocyanatophenyl)-1,2,4-triazole has a molecular weight of 204.16 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-isocyanatophenyl)-1,2,4-triazole is sourced from PubChem (CID 169354317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).