2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one

C13H11Cl2F2N3O2 — CID 57252033

IUPAC2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one
SMILESC#CCOc1cc(N2NC(C)N(C(F)F)C2=O)c(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2F2N3O2/c1-3-4-22-11-6-10(8(14)5-9(11)15)20-13(21)19(12(16)17)7(2)18-20/h1,5-7,12,18H,4H2,2H3
InChIKeyBTWHNPYVKPKNKX-UHFFFAOYSA-N
MW350.15 g/mol
LogP3.32
Rot. Bonds4

About 2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one

2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one (PubChem CID 57252033) has the molecular formula C13H11Cl2F2N3O2 and a molecular weight of 350.15 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one
PubChem CID57252033
Molecular FormulaC13H11Cl2F2N3O2
Molecular Weight350.15 g/mol
Exact Mass349.02
IUPAC Name2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one
SMILESC#CCOc1cc(N2NC(C)N(C(F)F)C2=O)c(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2F2N3O2/c1-3-4-22-11-6-10(8(14)5-9(11)15)20-13(21)19(12(16)17)7(2)18-20/h1,5-7,12,18H,4H2,2H3
InChIKeyBTWHNPYVKPKNKX-UHFFFAOYSA-N
XLogP3.32
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.15
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one?
The IUPAC name of 2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one (CID 57252033) is 2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one.
What is the SMILES notation for 2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one?
The canonical SMILES for 2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one is C#CCOc1cc(N2NC(C)N(C(F)F)C2=O)c(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one?
The InChIKey is BTWHNPYVKPKNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2F2N3O2/c1-3-4-22-11-6-10(8(14)5-9(11)15)20-13(21)19(12(16)17)7(2)18-20/h1,5-7,12,18H,4H2,2H3.
What are the key properties of 2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one?
2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one has a molecular weight of 350.15 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 57252033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).