5-chloro-2-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-one

C11H10Cl2FN3O — CID 13234213

IUPAC5-chloro-2-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(Cl)nn(-c2ccc(Cl)cc2F)c1=O
InChIInChI=1S/C11H10Cl2FN3O/c1-6(2)16-10(13)15-17(11(16)18)9-4-3-7(12)5-8(9)14/h3-6H,1-2H3
InChIKeyZQFOQQYBOBNYKE-UHFFFAOYSA-N
MW290.12 g/mol
LogP3.06
Rot. Bonds2

About 5-chloro-2-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-one

5-chloro-2-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 13234213) has the molecular formula C11H10Cl2FN3O and a molecular weight of 290.12 g/mol. Its IUPAC name is 5-chloro-2-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-chloro-2-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID13234213
Molecular FormulaC11H10Cl2FN3O
Molecular Weight290.12 g/mol
Exact Mass289.02
IUPAC Name5-chloro-2-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1c(Cl)nn(-c2ccc(Cl)cc2F)c1=O
InChIInChI=1S/C11H10Cl2FN3O/c1-6(2)16-10(13)15-17(11(16)18)9-4-3-7(12)5-8(9)14/h3-6H,1-2H3
InChIKeyZQFOQQYBOBNYKE-UHFFFAOYSA-N
XLogP3.06
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-chloro-2-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-one (CID 13234213) is 5-chloro-2-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-chloro-2-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-chloro-2-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1c(Cl)nn(-c2ccc(Cl)cc2F)c1=O.
What is the InChIKey of 5-chloro-2-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is ZQFOQQYBOBNYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2FN3O/c1-6(2)16-10(13)15-17(11(16)18)9-4-3-7(12)5-8(9)14/h3-6H,1-2H3.
What are the key properties of 5-chloro-2-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-one?
5-chloro-2-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 290.12 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 13234213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).