(E)-1,3-bis(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one

C17H11Cl2N3O — CID 5287040

IUPAC(E)-1,3-bis(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C(\c1ccc(Cl)cc1)n1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C17H11Cl2N3O/c18-14-5-1-12(2-6-14)16(22-11-20-10-21-22)9-17(23)13-3-7-15(19)8-4-13/h1-11H/b16-9+
InChIKeyYXIJMZYSBKFBRG-CXUHLZMHSA-N
MW344.20 g/mol
LogP4.36
Rot. Bonds4

About (E)-1,3-bis(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one

(E)-1,3-bis(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one (PubChem CID 5287040) has the molecular formula C17H11Cl2N3O and a molecular weight of 344.20 g/mol. Its IUPAC name is (E)-1,3-bis(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-bis(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one
PubChem CID5287040
Molecular FormulaC17H11Cl2N3O
Molecular Weight344.20 g/mol
Exact Mass343.03
IUPAC Name(E)-1,3-bis(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESO=C(/C=C(\c1ccc(Cl)cc1)n1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C17H11Cl2N3O/c18-14-5-1-12(2-6-14)16(22-11-20-10-21-22)9-17(23)13-3-7-15(19)8-4-13/h1-11H/b16-9+
InChIKeyYXIJMZYSBKFBRG-CXUHLZMHSA-N
XLogP4.36
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 54.36
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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Related Compounds

1-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone
CID 739374
1-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
CID 716472
CID 139594214
CID 139594214
(2Z)-1-(2,4-dichlorophenyl)-4-methyl-2-(1H-1,2,4-triazol-1-yl)pent-2-en-1-one
CID 914761
(Z)-1-(2,4-dichlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 5286127
1-(2,4-Dichlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 3114838
1-[7-(2,4-Dichlorophenyl)-5-methyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 660633
1-(2,4-Dichloro-phenyl)-3-(4-dimethylamino-phenyl)-2-[1,2,4]triazol-1-yl-propenone
CID 5761037
(2Z)-3-(4-chlorophenyl)-1-phenyl-3-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one
CID 6247300
(Z)-1-(4-chlorophenyl)-3-(4-nitrophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 162660542
2-Propen-1-one, 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)-
CID 3007372
(E)-1,3-Diphenyl-3-[1,2,4]triazol-1-yl-propenone
CID 7350090

Frequently Asked Questions

What is the IUPAC name of (E)-1,3-bis(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-1,3-bis(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one (CID 5287040) is (E)-1,3-bis(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1,3-bis(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1,3-bis(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one is O=C(/C=C(\c1ccc(Cl)cc1)n1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1,3-bis(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The InChIKey is YXIJMZYSBKFBRG-CXUHLZMHSA-N. The full InChI is InChI=1S/C17H11Cl2N3O/c18-14-5-1-12(2-6-14)16(22-11-20-10-21-22)9-17(23)13-3-7-15(19)8-4-13/h1-11H/b16-9+.
What are the key properties of (E)-1,3-bis(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one?
(E)-1,3-bis(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one has a molecular weight of 344.20 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 5287040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).