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

C14H12ClN3O2 — CID 3759425

IUPAC5-(3-chlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)C(n2cncn2)C(c2cccc(Cl)c2)C1
InChIInChI=1S/C14H12ClN3O2/c15-10-3-1-2-9(4-10)12-5-11(19)6-13(20)14(12)18-8-16-7-17-18/h1-4,7-8,12,14H,5-6H2
InChIKeyWHGBDAHDHNDIEO-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.19
Rot. Bonds2

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

5-(3-chlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione (PubChem CID 3759425) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(3-chlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione
PubChem CID3759425
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Name5-(3-chlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)C(n2cncn2)C(c2cccc(Cl)c2)C1
InChIInChI=1S/C14H12ClN3O2/c15-10-3-1-2-9(4-10)12-5-11(19)6-13(20)14(12)18-8-16-7-17-18/h1-4,7-8,12,14H,5-6H2
InChIKeyWHGBDAHDHNDIEO-UHFFFAOYSA-N
XLogP2.19
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.19
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-(3-chlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione?
The IUPAC name of 5-(3-chlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione (CID 3759425) is 5-(3-chlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(3-chlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(3-chlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione is O=C1CC(=O)C(n2cncn2)C(c2cccc(Cl)c2)C1.
What is the InChIKey of 5-(3-chlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione?
The InChIKey is WHGBDAHDHNDIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c15-10-3-1-2-9(4-10)12-5-11(19)6-13(20)14(12)18-8-16-7-17-18/h1-4,7-8,12,14H,5-6H2.
What are the key properties of 5-(3-chlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione?
5-(3-chlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione has a molecular weight of 289.72 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-4-(1,2,4-triazol-1-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 3759425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).