5-tert-butyl-2-[2,4-dichloro-5-(oxolan-3-yloxy)phenyl]-4-(difluoromethyl)-1,2,4-triazolidin-3-one

C17H21Cl2F2N3O3 — CID 57150754

IUPAC5-tert-butyl-2-[2,4-dichloro-5-(oxolan-3-yloxy)phenyl]-4-(difluoromethyl)-1,2,4-triazolidin-3-one
SMILESCC(C)(C)C1NN(c2cc(OC3CCOC3)c(Cl)cc2Cl)C(=O)N1C(F)F
InChIInChI=1S/C17H21Cl2F2N3O3/c1-17(2,3)14-22-24(16(25)23(14)15(20)21)12-7-13(11(19)6-10(12)18)27-9-4-5-26-8-9/h6-7,9,14-15,22H,4-5,8H2,1-3H3
InChIKeyXLIYBTMYGKDQGT-UHFFFAOYSA-N
MW424.28 g/mol
LogP4.50
Rot. Bonds4

About 5-tert-butyl-2-[2,4-dichloro-5-(oxolan-3-yloxy)phenyl]-4-(difluoromethyl)-1,2,4-triazolidin-3-one

5-tert-butyl-2-[2,4-dichloro-5-(oxolan-3-yloxy)phenyl]-4-(difluoromethyl)-1,2,4-triazolidin-3-one (PubChem CID 57150754) has the molecular formula C17H21Cl2F2N3O3 and a molecular weight of 424.28 g/mol. Its IUPAC name is 5-tert-butyl-2-[2,4-dichloro-5-(oxolan-3-yloxy)phenyl]-4-(difluoromethyl)-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name5-tert-butyl-2-[2,4-dichloro-5-(oxolan-3-yloxy)phenyl]-4-(difluoromethyl)-1,2,4-triazolidin-3-one
PubChem CID57150754
Molecular FormulaC17H21Cl2F2N3O3
Molecular Weight424.28 g/mol
Exact Mass423.09
IUPAC Name5-tert-butyl-2-[2,4-dichloro-5-(oxolan-3-yloxy)phenyl]-4-(difluoromethyl)-1,2,4-triazolidin-3-one
SMILESCC(C)(C)C1NN(c2cc(OC3CCOC3)c(Cl)cc2Cl)C(=O)N1C(F)F
InChIInChI=1S/C17H21Cl2F2N3O3/c1-17(2,3)14-22-24(16(25)23(14)15(20)21)12-7-13(11(19)6-10(12)18)27-9-4-5-26-8-9/h6-7,9,14-15,22H,4-5,8H2,1-3H3
InChIKeyXLIYBTMYGKDQGT-UHFFFAOYSA-N
XLogP4.50
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[2,4-dichloro-5-(oxolan-3-yloxy)phenyl]-4-(difluoromethyl)-1,2,4-triazolidin-3-one?
The IUPAC name of 5-tert-butyl-2-[2,4-dichloro-5-(oxolan-3-yloxy)phenyl]-4-(difluoromethyl)-1,2,4-triazolidin-3-one (CID 57150754) is 5-tert-butyl-2-[2,4-dichloro-5-(oxolan-3-yloxy)phenyl]-4-(difluoromethyl)-1,2,4-triazolidin-3-one.
What is the SMILES notation for 5-tert-butyl-2-[2,4-dichloro-5-(oxolan-3-yloxy)phenyl]-4-(difluoromethyl)-1,2,4-triazolidin-3-one?
The canonical SMILES for 5-tert-butyl-2-[2,4-dichloro-5-(oxolan-3-yloxy)phenyl]-4-(difluoromethyl)-1,2,4-triazolidin-3-one is CC(C)(C)C1NN(c2cc(OC3CCOC3)c(Cl)cc2Cl)C(=O)N1C(F)F.
What is the InChIKey of 5-tert-butyl-2-[2,4-dichloro-5-(oxolan-3-yloxy)phenyl]-4-(difluoromethyl)-1,2,4-triazolidin-3-one?
The InChIKey is XLIYBTMYGKDQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2F2N3O3/c1-17(2,3)14-22-24(16(25)23(14)15(20)21)12-7-13(11(19)6-10(12)18)27-9-4-5-26-8-9/h6-7,9,14-15,22H,4-5,8H2,1-3H3.
What are the key properties of 5-tert-butyl-2-[2,4-dichloro-5-(oxolan-3-yloxy)phenyl]-4-(difluoromethyl)-1,2,4-triazolidin-3-one?
5-tert-butyl-2-[2,4-dichloro-5-(oxolan-3-yloxy)phenyl]-4-(difluoromethyl)-1,2,4-triazolidin-3-one has a molecular weight of 424.28 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[2,4-dichloro-5-(oxolan-3-yloxy)phenyl]-4-(difluoromethyl)-1,2,4-triazolidin-3-one is sourced from PubChem (CID 57150754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).