(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pent-1-en-3-one

C15H16ClN3O — CID 70449954

IUPAC(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pent-1-en-3-one
SMILESCC(C)(C)C(=O)/C(=C/c1ccc(Cl)cc1)c1ncn[nH]1
InChIInChI=1S/C15H16ClN3O/c1-15(2,3)13(20)12(14-17-9-18-19-14)8-10-4-6-11(16)7-5-10/h4-9H,1-3H3,(H,17,18,19)/b12-8-
InChIKeyBZOAIBHSFCEKEY-WQLSENKSSA-N
MW289.77 g/mol
LogP3.61
Rot. Bonds3

About (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pent-1-en-3-one

(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pent-1-en-3-one (PubChem CID 70449954) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pent-1-en-3-one
PubChem CID70449954
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pent-1-en-3-one
SMILESCC(C)(C)C(=O)/C(=C/c1ccc(Cl)cc1)c1ncn[nH]1
InChIInChI=1S/C15H16ClN3O/c1-15(2,3)13(20)12(14-17-9-18-19-14)8-10-4-6-11(16)7-5-10/h4-9H,1-3H3,(H,17,18,19)/b12-8-
InChIKeyBZOAIBHSFCEKEY-WQLSENKSSA-N
XLogP3.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pent-1-en-3-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pent-1-en-3-one (CID 70449954) is (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pent-1-en-3-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pent-1-en-3-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pent-1-en-3-one is CC(C)(C)C(=O)/C(=C/c1ccc(Cl)cc1)c1ncn[nH]1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pent-1-en-3-one?
The InChIKey is BZOAIBHSFCEKEY-WQLSENKSSA-N. The full InChI is InChI=1S/C15H16ClN3O/c1-15(2,3)13(20)12(14-17-9-18-19-14)8-10-4-6-11(16)7-5-10/h4-9H,1-3H3,(H,17,18,19)/b12-8-.
What are the key properties of (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pent-1-en-3-one?
(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pent-1-en-3-one has a molecular weight of 289.77 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-5-yl)pent-1-en-3-one is sourced from PubChem (CID 70449954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).