(4S,5S)-5-(4-chlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one

C14H12ClN3O2 — CID 7075665

IUPAC(4S,5S)-5-(4-chlorophenyl)-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)cc2)C1
InChIInChI=1S/C14H12ClN3O2/c15-10-3-1-9(2-4-10)12-5-11(19)6-13(20)14(12)18-8-16-7-17-18/h1-4,6-8,12,14,20H,5H2/t12-,14-/m0/s1
InChIKeyNCZYTKZQIISDNI-JSGCOSHPSA-N
MW289.72 g/mol
LogP2.67
Rot. Bonds2

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

(4S,5S)-5-(4-chlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one (PubChem CID 7075665) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is (4S,5S)-5-(4-chlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-5-(4-chlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one
PubChem CID7075665
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Name(4S,5S)-5-(4-chlorophenyl)-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)cc2)C1
InChIInChI=1S/C14H12ClN3O2/c15-10-3-1-9(2-4-10)12-5-11(19)6-13(20)14(12)18-8-16-7-17-18/h1-4,6-8,12,14,20H,5H2/t12-,14-/m0/s1
InChIKeyNCZYTKZQIISDNI-JSGCOSHPSA-N
XLogP2.67
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(4-chlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one?
The IUPAC name of (4S,5S)-5-(4-chlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one (CID 7075665) is (4S,5S)-5-(4-chlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one.
What is the SMILES notation for (4S,5S)-5-(4-chlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one?
The canonical SMILES for (4S,5S)-5-(4-chlorophenyl)-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)cc2)C1.
What is the InChIKey of (4S,5S)-5-(4-chlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one?
The InChIKey is NCZYTKZQIISDNI-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c15-10-3-1-9(2-4-10)12-5-11(19)6-13(20)14(12)18-8-16-7-17-18/h1-4,6-8,12,14,20H,5H2/t12-,14-/m0/s1.
What are the key properties of (4S,5S)-5-(4-chlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one?
(4S,5S)-5-(4-chlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one has a molecular weight of 289.72 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(4-chlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 7075665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).