2-[2,4-dichloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one

C16H17Cl2F2N3O3 — CID 57231576

IUPAC2-[2,4-dichloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one
SMILESCC1NN(c2cc(OCC3=CCCOC3)c(Cl)cc2Cl)C(=O)N1C(F)F
InChIInChI=1S/C16H17Cl2F2N3O3/c1-9-21-23(16(24)22(9)15(19)20)13-6-14(12(18)5-11(13)17)26-8-10-3-2-4-25-7-10/h3,5-6,9,15,21H,2,4,7-8H2,1H3
InChIKeyBWDDPEPKCZMGRT-UHFFFAOYSA-N
MW408.23 g/mol
LogP4.03
Rot. Bonds5

About 2-[2,4-dichloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one

2-[2,4-dichloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one (PubChem CID 57231576) has the molecular formula C16H17Cl2F2N3O3 and a molecular weight of 408.23 g/mol. Its IUPAC name is 2-[2,4-dichloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name2-[2,4-dichloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one
PubChem CID57231576
Molecular FormulaC16H17Cl2F2N3O3
Molecular Weight408.23 g/mol
Exact Mass407.06
IUPAC Name2-[2,4-dichloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one
SMILESCC1NN(c2cc(OCC3=CCCOC3)c(Cl)cc2Cl)C(=O)N1C(F)F
InChIInChI=1S/C16H17Cl2F2N3O3/c1-9-21-23(16(24)22(9)15(19)20)13-6-14(12(18)5-11(13)17)26-8-10-3-2-4-25-7-10/h3,5-6,9,15,21H,2,4,7-8H2,1H3
InChIKeyBWDDPEPKCZMGRT-UHFFFAOYSA-N
XLogP4.03
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.23
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dichloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one?
The IUPAC name of 2-[2,4-dichloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one (CID 57231576) is 2-[2,4-dichloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one.
What is the SMILES notation for 2-[2,4-dichloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one?
The canonical SMILES for 2-[2,4-dichloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one is CC1NN(c2cc(OCC3=CCCOC3)c(Cl)cc2Cl)C(=O)N1C(F)F.
What is the InChIKey of 2-[2,4-dichloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one?
The InChIKey is BWDDPEPKCZMGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2F2N3O3/c1-9-21-23(16(24)22(9)15(19)20)13-6-14(12(18)5-11(13)17)26-8-10-3-2-4-25-7-10/h3,5-6,9,15,21H,2,4,7-8H2,1H3.
What are the key properties of 2-[2,4-dichloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one?
2-[2,4-dichloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one has a molecular weight of 408.23 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dichloro-5-(3,6-dihydro-2H-pyran-5-ylmethoxy)phenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 57231576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).