5-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione

C14H11Cl2N3O2 — CID 3778067

IUPAC5-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)C(n2cncn2)C(c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C14H11Cl2N3O2/c15-8-1-2-10(12(16)3-8)11-4-9(20)5-13(21)14(11)19-7-17-6-18-19/h1-3,6-7,11,14H,4-5H2
InChIKeyPOTMWLVOWGCTKN-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.84
Rot. Bonds2

About 5-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione

5-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione (PubChem CID 3778067) has the molecular formula C14H11Cl2N3O2 and a molecular weight of 324.17 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione
PubChem CID3778067
Molecular FormulaC14H11Cl2N3O2
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name5-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)C(n2cncn2)C(c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C14H11Cl2N3O2/c15-8-1-2-10(12(16)3-8)11-4-9(20)5-13(21)14(11)19-7-17-6-18-19/h1-3,6-7,11,14H,4-5H2
InChIKeyPOTMWLVOWGCTKN-UHFFFAOYSA-N
XLogP2.84
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione?
The IUPAC name of 5-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione (CID 3778067) is 5-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione is O=C1CC(=O)C(n2cncn2)C(c2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 5-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione?
The InChIKey is POTMWLVOWGCTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O2/c15-8-1-2-10(12(16)3-8)11-4-9(20)5-13(21)14(11)19-7-17-6-18-19/h1-3,6-7,11,14H,4-5H2.
What are the key properties of 5-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione?
5-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione has a molecular weight of 324.17 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 3778067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).