(4R,5R)-5-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one

C14H11Cl2N3O2 — CID 7075194

IUPAC(4R,5R)-5-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
SMILESO=C1C=C(O)[C@H](n2cncn2)[C@@H](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/h1-3,5-7,11,14,21H,4H2/t11-,14-/m1/s1
InChIKeyUXLKJMCEXNBVQN-BXUZGUMPSA-N
MW324.17 g/mol
LogP3.32
Rot. Bonds2

About (4R,5R)-5-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one

(4R,5R)-5-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one (PubChem CID 7075194) has the molecular formula C14H11Cl2N3O2 and a molecular weight of 324.17 g/mol. Its IUPAC name is (4R,5R)-5-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5R)-5-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
PubChem CID7075194
Molecular FormulaC14H11Cl2N3O2
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name(4R,5R)-5-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
SMILESO=C1C=C(O)[C@H](n2cncn2)[C@@H](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/h1-3,5-7,11,14,21H,4H2/t11-,14-/m1/s1
InChIKeyUXLKJMCEXNBVQN-BXUZGUMPSA-N
XLogP3.32
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,5R)-5-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-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 (4R,5R)-5-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one?
The IUPAC name of (4R,5R)-5-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one (CID 7075194) is (4R,5R)-5-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one.
What is the SMILES notation for (4R,5R)-5-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one?
The canonical SMILES for (4R,5R)-5-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one is O=C1C=C(O)[C@H](n2cncn2)[C@@H](c2ccc(Cl)cc2Cl)C1.
What is the InChIKey of (4R,5R)-5-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one?
The InChIKey is UXLKJMCEXNBVQN-BXUZGUMPSA-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/h1-3,5-7,11,14,21H,4H2/t11-,14-/m1/s1.
What are the key properties of (4R,5R)-5-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one?
(4R,5R)-5-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one has a molecular weight of 324.17 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 7075194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).