2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)ethanone

C10H6Cl2FN3O — CID 5298758

IUPAC2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)ethanone
SMILESO=C(Cn1nc(Cl)nc1Cl)c1ccc(F)cc1
InChIInChI=1S/C10H6Cl2FN3O/c11-9-14-10(12)16(15-9)5-8(17)6-1-3-7(13)4-2-6/h1-4H,5H2
InChIKeyBLQDBBRYMUISRT-UHFFFAOYSA-N
MW274.08 g/mol
LogP2.61
Rot. Bonds3

About 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)ethanone

2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)ethanone (PubChem CID 5298758) has the molecular formula C10H6Cl2FN3O and a molecular weight of 274.08 g/mol. Its IUPAC name is 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)ethanone
PubChem CID5298758
Molecular FormulaC10H6Cl2FN3O
Molecular Weight274.08 g/mol
Exact Mass272.99
IUPAC Name2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)ethanone
SMILESO=C(Cn1nc(Cl)nc1Cl)c1ccc(F)cc1
InChIInChI=1S/C10H6Cl2FN3O/c11-9-14-10(12)16(15-9)5-8(17)6-1-3-7(13)4-2-6/h1-4H,5H2
InChIKeyBLQDBBRYMUISRT-UHFFFAOYSA-N
XLogP2.61
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.08
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)ethanone (CID 5298758) is 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)ethanone is O=C(Cn1nc(Cl)nc1Cl)c1ccc(F)cc1.
What is the InChIKey of 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)ethanone?
The InChIKey is BLQDBBRYMUISRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2FN3O/c11-9-14-10(12)16(15-9)5-8(17)6-1-3-7(13)4-2-6/h1-4H,5H2.
What are the key properties of 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)ethanone?
2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)ethanone has a molecular weight of 274.08 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 5298758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).