2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-5-ethyl-1,2,4-triazolidin-3-one

C14H17Cl2F2N3O2 — CID 57122287

IUPAC2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-5-ethyl-1,2,4-triazolidin-3-one
SMILESCCC1NN(c2cc(OC(C)C)c(Cl)cc2Cl)C(=O)N1C(F)F
InChIInChI=1S/C14H17Cl2F2N3O2/c1-4-12-19-21(14(22)20(12)13(17)18)10-6-11(23-7(2)3)9(16)5-8(10)15/h5-7,12-13,19H,4H2,1-3H3
InChIKeyVQWBSVVPVWAJOV-UHFFFAOYSA-N
MW368.21 g/mol
LogP4.49
Rot. Bonds5

About 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-5-ethyl-1,2,4-triazolidin-3-one

2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-5-ethyl-1,2,4-triazolidin-3-one (PubChem CID 57122287) has the molecular formula C14H17Cl2F2N3O2 and a molecular weight of 368.21 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-5-ethyl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-5-ethyl-1,2,4-triazolidin-3-one
PubChem CID57122287
Molecular FormulaC14H17Cl2F2N3O2
Molecular Weight368.21 g/mol
Exact Mass367.07
IUPAC Name2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-5-ethyl-1,2,4-triazolidin-3-one
SMILESCCC1NN(c2cc(OC(C)C)c(Cl)cc2Cl)C(=O)N1C(F)F
InChIInChI=1S/C14H17Cl2F2N3O2/c1-4-12-19-21(14(22)20(12)13(17)18)10-6-11(23-7(2)3)9(16)5-8(10)15/h5-7,12-13,19H,4H2,1-3H3
InChIKeyVQWBSVVPVWAJOV-UHFFFAOYSA-N
XLogP4.49
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-5-ethyl-1,2,4-triazolidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-5-ethyl-1,2,4-triazolidin-3-one?
The IUPAC name of 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-5-ethyl-1,2,4-triazolidin-3-one (CID 57122287) is 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-5-ethyl-1,2,4-triazolidin-3-one.
What is the SMILES notation for 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-5-ethyl-1,2,4-triazolidin-3-one?
The canonical SMILES for 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-5-ethyl-1,2,4-triazolidin-3-one is CCC1NN(c2cc(OC(C)C)c(Cl)cc2Cl)C(=O)N1C(F)F.
What is the InChIKey of 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-5-ethyl-1,2,4-triazolidin-3-one?
The InChIKey is VQWBSVVPVWAJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2F2N3O2/c1-4-12-19-21(14(22)20(12)13(17)18)10-6-11(23-7(2)3)9(16)5-8(10)15/h5-7,12-13,19H,4H2,1-3H3.
What are the key properties of 2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-5-ethyl-1,2,4-triazolidin-3-one?
2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4-(difluoromethyl)-5-ethyl-1,2,4-triazolidin-3-one has a molecular weight of 368.21 g/mol, XLogP of 4.49, 5 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-propan-2-yloxyphenyl)-4-(difluoromethyl)-5-ethyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 57122287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).