1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-4-en-3-one

C18H22ClN3O — CID 54324090

IUPAC1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-4-en-3-one
SMILESCCCC=C(C(=O)C(C)(C)Cc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C18H22ClN3O/c1-4-5-6-16(22-13-20-12-21-22)17(23)18(2,3)11-14-7-9-15(19)10-8-14/h6-10,12-13H,4-5,11H2,1-3H3
InChIKeySTRNCDILXALUBJ-UHFFFAOYSA-N
MW331.85 g/mol
LogP4.41
Rot. Bonds7

About 1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-4-en-3-one

1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-4-en-3-one (PubChem CID 54324090) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-4-en-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-4-en-3-one
PubChem CID54324090
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-4-en-3-one
SMILESCCCC=C(C(=O)C(C)(C)Cc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C18H22ClN3O/c1-4-5-6-16(22-13-20-12-21-22)17(23)18(2,3)11-14-7-9-15(19)10-8-14/h6-10,12-13H,4-5,11H2,1-3H3
InChIKeySTRNCDILXALUBJ-UHFFFAOYSA-N
XLogP4.41
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-4-en-3-one?
The IUPAC name of 1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-4-en-3-one (CID 54324090) is 1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-4-en-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-4-en-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-4-en-3-one is CCCC=C(C(=O)C(C)(C)Cc1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of 1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-4-en-3-one?
The InChIKey is STRNCDILXALUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-4-5-6-16(22-13-20-12-21-22)17(23)18(2,3)11-14-7-9-15(19)10-8-14/h6-10,12-13H,4-5,11H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-4-en-3-one?
1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-4-en-3-one has a molecular weight of 331.85 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-4-en-3-one is sourced from PubChem (CID 54324090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).