(E)-1-(2,4-dichlorophenyl)-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-one

C15H15Cl2N3O — CID 6510725

IUPAC(E)-1-(2,4-dichlorophenyl)-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
SMILESCC(C)CC(=O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1
InChIInChI=1S/C15H15Cl2N3O/c1-10(2)5-15(21)14(20-9-18-8-19-20)6-11-3-4-12(16)7-13(11)17/h3-4,6-10H,5H2,1-2H3/b14-6+
InChIKeyRHRSEZQUWLVSHO-MKMNVTDBSA-N
MW324.21 g/mol
LogP4.20
Rot. Bonds5

About (E)-1-(2,4-dichlorophenyl)-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-one

(E)-1-(2,4-dichlorophenyl)-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-one (PubChem CID 6510725) has the molecular formula C15H15Cl2N3O and a molecular weight of 324.21 g/mol. Its IUPAC name is (E)-1-(2,4-dichlorophenyl)-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(2,4-dichlorophenyl)-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
PubChem CID6510725
Molecular FormulaC15H15Cl2N3O
Molecular Weight324.21 g/mol
Exact Mass323.06
IUPAC Name(E)-1-(2,4-dichlorophenyl)-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-one
SMILESCC(C)CC(=O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1
InChIInChI=1S/C15H15Cl2N3O/c1-10(2)5-15(21)14(20-9-18-8-19-20)6-11-3-4-12(16)7-13(11)17/h3-4,6-10H,5H2,1-2H3/b14-6+
InChIKeyRHRSEZQUWLVSHO-MKMNVTDBSA-N
XLogP4.20
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 54.20
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 (E)-1-(2,4-dichlorophenyl)-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-one?
The IUPAC name of (E)-1-(2,4-dichlorophenyl)-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-one (CID 6510725) is (E)-1-(2,4-dichlorophenyl)-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-one.
What is the SMILES notation for (E)-1-(2,4-dichlorophenyl)-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-one?
The canonical SMILES for (E)-1-(2,4-dichlorophenyl)-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-one is CC(C)CC(=O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1.
What is the InChIKey of (E)-1-(2,4-dichlorophenyl)-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-one?
The InChIKey is RHRSEZQUWLVSHO-MKMNVTDBSA-N. The full InChI is InChI=1S/C15H15Cl2N3O/c1-10(2)5-15(21)14(20-9-18-8-19-20)6-11-3-4-12(16)7-13(11)17/h3-4,6-10H,5H2,1-2H3/b14-6+.
What are the key properties of (E)-1-(2,4-dichlorophenyl)-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-one?
(E)-1-(2,4-dichlorophenyl)-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-one has a molecular weight of 324.21 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dichlorophenyl)-5-methyl-2-(1,2,4-triazol-1-yl)hex-1-en-3-one is sourced from PubChem (CID 6510725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).