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

C15H16ClN3O — CID 11022589

IUPAC(Z)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
SMILESCC(C)(C)C(=O)/C(=C/c1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C15H16ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10H,1-3H3/b13-8-
InChIKeyLACMLEGEQFCFAZ-JYRVWZFOSA-N
MW289.77 g/mol
LogP3.54
Rot. Bonds3

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

(Z)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one (PubChem CID 11022589) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is (Z)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(Z)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
PubChem CID11022589
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name(Z)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
SMILESCC(C)(C)C(=O)/C(=C/c1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C15H16ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10H,1-3H3/b13-8-
InChIKeyLACMLEGEQFCFAZ-JYRVWZFOSA-N
XLogP3.54
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 53.54
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 (Z)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The IUPAC name of (Z)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one (CID 11022589) is (Z)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one.
What is the SMILES notation for (Z)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The canonical SMILES for (Z)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one is CC(C)(C)C(=O)/C(=C/c1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of (Z)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The InChIKey is LACMLEGEQFCFAZ-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H16ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10H,1-3H3/b13-8-.
What are the key properties of (Z)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
(Z)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one has a molecular weight of 289.77 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one is sourced from PubChem (CID 11022589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).