4-(4-chlorophenyl)-4-hydroxy-1-(1,2,4-triazol-1-yl)but-3-en-2-one

C12H10ClN3O2 — CID 171316137

IUPAC4-(4-chlorophenyl)-4-hydroxy-1-(1,2,4-triazol-1-yl)but-3-en-2-one
SMILESO=C(C=C(O)c1ccc(Cl)cc1)Cn1cncn1
InChIInChI=1S/C12H10ClN3O2/c13-10-3-1-9(2-4-10)12(18)5-11(17)6-16-8-14-7-15-16/h1-5,7-8,18H,6H2
InChIKeyXPZBLQOJASAFGZ-UHFFFAOYSA-N
MW263.68 g/mol
LogP2.10
Rot. Bonds4

About 4-(4-chlorophenyl)-4-hydroxy-1-(1,2,4-triazol-1-yl)but-3-en-2-one

4-(4-chlorophenyl)-4-hydroxy-1-(1,2,4-triazol-1-yl)but-3-en-2-one (PubChem CID 171316137) has the molecular formula C12H10ClN3O2 and a molecular weight of 263.68 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-4-hydroxy-1-(1,2,4-triazol-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-4-hydroxy-1-(1,2,4-triazol-1-yl)but-3-en-2-one
PubChem CID171316137
Molecular FormulaC12H10ClN3O2
Molecular Weight263.68 g/mol
Exact Mass263.05
IUPAC Name4-(4-chlorophenyl)-4-hydroxy-1-(1,2,4-triazol-1-yl)but-3-en-2-one
SMILESO=C(C=C(O)c1ccc(Cl)cc1)Cn1cncn1
InChIInChI=1S/C12H10ClN3O2/c13-10-3-1-9(2-4-10)12(18)5-11(17)6-16-8-14-7-15-16/h1-5,7-8,18H,6H2
InChIKeyXPZBLQOJASAFGZ-UHFFFAOYSA-N
XLogP2.10
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone
CID 10038017
1-[(Z)-3-(2-chlorophenyl)-2-(4-chlorophenyl)prop-2-enyl]-1,2,4-triazole
CID 15055164
1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
CID 2764809
(2S)-1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one
CID 11233774
1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethanone
CID 603161
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557
1-[2-[(4-chlorophenyl)methylidene]-4,4-dimethylpentyl]-1,2,4-triazole
CID 54244225
1-[2-chloro-6-(4-chlorophenoxy)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone
CID 134366643
5-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)pentan-2-one
CID 13269108
tris(4-chlorophenyl)-(1,2,4-triazol-1-ylmethyl)silane
CID 13474657
N-[(S)-(4-chlorophenyl)-cyclopentylmethyl]-2-(1,2,4-triazol-1-yl)acetamide
CID 95288063
1-[2-(2,4-dichlorophenyl)prop-2-enyl]-1,2,4-triazole
CID 10587009

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-4-hydroxy-1-(1,2,4-triazol-1-yl)but-3-en-2-one?
The IUPAC name of 4-(4-chlorophenyl)-4-hydroxy-1-(1,2,4-triazol-1-yl)but-3-en-2-one (CID 171316137) is 4-(4-chlorophenyl)-4-hydroxy-1-(1,2,4-triazol-1-yl)but-3-en-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)-4-hydroxy-1-(1,2,4-triazol-1-yl)but-3-en-2-one?
The canonical SMILES for 4-(4-chlorophenyl)-4-hydroxy-1-(1,2,4-triazol-1-yl)but-3-en-2-one is O=C(C=C(O)c1ccc(Cl)cc1)Cn1cncn1.
What is the InChIKey of 4-(4-chlorophenyl)-4-hydroxy-1-(1,2,4-triazol-1-yl)but-3-en-2-one?
The InChIKey is XPZBLQOJASAFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2/c13-10-3-1-9(2-4-10)12(18)5-11(17)6-16-8-14-7-15-16/h1-5,7-8,18H,6H2.
What are the key properties of 4-(4-chlorophenyl)-4-hydroxy-1-(1,2,4-triazol-1-yl)but-3-en-2-one?
4-(4-chlorophenyl)-4-hydroxy-1-(1,2,4-triazol-1-yl)but-3-en-2-one has a molecular weight of 263.68 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-4-hydroxy-1-(1,2,4-triazol-1-yl)but-3-en-2-one is sourced from PubChem (CID 171316137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).