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

C10H9Cl2F2N3O2 — CID 56988748

IUPAC2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one
SMILESCC1NN(c2cc(O)c(Cl)cc2Cl)C(=O)N1C(F)F
InChIInChI=1S/C10H9Cl2F2N3O2/c1-4-15-17(10(19)16(4)9(13)14)7-3-8(18)6(12)2-5(7)11/h2-4,9,15,18H,1H3
InChIKeyUJBSWPROXNRTHS-UHFFFAOYSA-N
MW312.10 g/mol
LogP3.01
Rot. Bonds2

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

2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one (PubChem CID 56988748) has the molecular formula C10H9Cl2F2N3O2 and a molecular weight of 312.10 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one
PubChem CID56988748
Molecular FormulaC10H9Cl2F2N3O2
Molecular Weight312.10 g/mol
Exact Mass311.00
IUPAC Name2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one
SMILESCC1NN(c2cc(O)c(Cl)cc2Cl)C(=O)N1C(F)F
InChIInChI=1S/C10H9Cl2F2N3O2/c1-4-15-17(10(19)16(4)9(13)14)7-3-8(18)6(12)2-5(7)11/h2-4,9,15,18H,1H3
InChIKeyUJBSWPROXNRTHS-UHFFFAOYSA-N
XLogP3.01
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.10
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one?
The IUPAC name of 2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one (CID 56988748) is 2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one.
What is the SMILES notation for 2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one?
The canonical SMILES for 2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one is CC1NN(c2cc(O)c(Cl)cc2Cl)C(=O)N1C(F)F.
What is the InChIKey of 2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one?
The InChIKey is UJBSWPROXNRTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2F2N3O2/c1-4-15-17(10(19)16(4)9(13)14)7-3-8(18)6(12)2-5(7)11/h2-4,9,15,18H,1H3.
What are the key properties of 2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one?
2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one has a molecular weight of 312.10 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-5-hydroxyphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 56988748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).