1-(4-fluorophenyl)-2-(3-iodo-1,2,4-triazol-1-yl)ethanone

C10H7FIN3O — CID 9419506

IUPAC1-(4-fluorophenyl)-2-(3-iodo-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc(I)n1)c1ccc(F)cc1
InChIInChI=1S/C10H7FIN3O/c11-8-3-1-7(2-4-8)9(16)5-15-6-13-10(12)14-15/h1-4,6H,5H2
InChIKeyVIBJXJBBCUHGDC-UHFFFAOYSA-N
MW331.09 g/mol
LogP1.90
Rot. Bonds3

About 1-(4-fluorophenyl)-2-(3-iodo-1,2,4-triazol-1-yl)ethanone

1-(4-fluorophenyl)-2-(3-iodo-1,2,4-triazol-1-yl)ethanone (PubChem CID 9419506) has the molecular formula C10H7FIN3O and a molecular weight of 331.09 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(3-iodo-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(3-iodo-1,2,4-triazol-1-yl)ethanone
PubChem CID9419506
Molecular FormulaC10H7FIN3O
Molecular Weight331.09 g/mol
Exact Mass330.96
IUPAC Name1-(4-fluorophenyl)-2-(3-iodo-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc(I)n1)c1ccc(F)cc1
InChIInChI=1S/C10H7FIN3O/c11-8-3-1-7(2-4-8)9(16)5-15-6-13-10(12)14-15/h1-4,6H,5H2
InChIKeyVIBJXJBBCUHGDC-UHFFFAOYSA-N
XLogP1.90
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.09
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-1,2,4-triazol-1-yl)-1-(4-chlorophenyl)ethanone
CID 57177468
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5-(4-fluorophenyl)-3-[2-(4-iodophenyl)-2-oxoethyl]-1,3,4-oxadiazol-2-one
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triethyl-[2-(4-fluorophenyl)-2-oxoethyl]azanium
CID 19862916
S-[2-(4-fluorophenyl)-2-oxoethyl] ethanethioate
CID 10584638
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CID 16769083
4-(benzimidazol-1-yl)-1-(4-fluorophenyl)butan-1-one
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3-[2-(4-fluorophenyl)-2-oxoethyl]imidazolidine-2,4-dione
CID 55027475

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(3-iodo-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-(3-iodo-1,2,4-triazol-1-yl)ethanone (CID 9419506) is 1-(4-fluorophenyl)-2-(3-iodo-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(3-iodo-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-(3-iodo-1,2,4-triazol-1-yl)ethanone is O=C(Cn1cnc(I)n1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(3-iodo-1,2,4-triazol-1-yl)ethanone?
The InChIKey is VIBJXJBBCUHGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FIN3O/c11-8-3-1-7(2-4-8)9(16)5-15-6-13-10(12)14-15/h1-4,6H,5H2.
What are the key properties of 1-(4-fluorophenyl)-2-(3-iodo-1,2,4-triazol-1-yl)ethanone?
1-(4-fluorophenyl)-2-(3-iodo-1,2,4-triazol-1-yl)ethanone has a molecular weight of 331.09 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(3-iodo-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 9419506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).