2-(2,4-dichlorophenyl)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethanone

C16H11Cl2N3O — CID 70456902

IUPAC2-(2,4-dichlorophenyl)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethanone
SMILESO=C(c1ccccc1)C(c1ncn[nH]1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl2N3O/c17-11-6-7-12(13(18)8-11)14(16-19-9-20-21-16)15(22)10-4-2-1-3-5-10/h1-9,14H,(H,19,20,21)
InChIKeyTZDGKHRFSSGVNQ-UHFFFAOYSA-N
MW332.19 g/mol
LogP4.13
Rot. Bonds4

About 2-(2,4-dichlorophenyl)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethanone

2-(2,4-dichlorophenyl)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethanone (PubChem CID 70456902) has the molecular formula C16H11Cl2N3O and a molecular weight of 332.19 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethanone
PubChem CID70456902
Molecular FormulaC16H11Cl2N3O
Molecular Weight332.19 g/mol
Exact Mass331.03
IUPAC Name2-(2,4-dichlorophenyl)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethanone
SMILESO=C(c1ccccc1)C(c1ncn[nH]1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl2N3O/c17-11-6-7-12(13(18)8-11)14(16-19-9-20-21-16)15(22)10-4-2-1-3-5-10/h1-9,14H,(H,19,20,21)
InChIKeyTZDGKHRFSSGVNQ-UHFFFAOYSA-N
XLogP4.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethanone?
The IUPAC name of 2-(2,4-dichlorophenyl)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethanone (CID 70456902) is 2-(2,4-dichlorophenyl)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethanone?
The canonical SMILES for 2-(2,4-dichlorophenyl)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethanone is O=C(c1ccccc1)C(c1ncn[nH]1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethanone?
The InChIKey is TZDGKHRFSSGVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O/c17-11-6-7-12(13(18)8-11)14(16-19-9-20-21-16)15(22)10-4-2-1-3-5-10/h1-9,14H,(H,19,20,21).
What are the key properties of 2-(2,4-dichlorophenyl)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethanone?
2-(2,4-dichlorophenyl)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethanone has a molecular weight of 332.19 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethanone is sourced from PubChem (CID 70456902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).