1-(2,4-dichlorophenyl)-2-phenylselanyl-2-(1,2,4-triazol-1-yl)propan-1-one

C17H13Cl2N3OSe — CID 86741080

IUPAC1-(2,4-dichlorophenyl)-2-phenylselanyl-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC([Se]c1ccccc1)(C(=O)c1ccc(Cl)cc1Cl)n1cncn1
InChIInChI=1S/C17H13Cl2N3OSe/c1-17(22-11-20-10-21-22,24-13-5-3-2-4-6-13)16(23)14-8-7-12(18)9-15(14)19/h2-11H,1H3
InChIKeyBVEMRCBYQXWDQU-UHFFFAOYSA-N
MW425.18 g/mol
LogP3.17
Rot. Bonds5

About 1-(2,4-dichlorophenyl)-2-phenylselanyl-2-(1,2,4-triazol-1-yl)propan-1-one

1-(2,4-dichlorophenyl)-2-phenylselanyl-2-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 86741080) has the molecular formula C17H13Cl2N3OSe and a molecular weight of 425.18 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-phenylselanyl-2-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2-phenylselanyl-2-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID86741080
Molecular FormulaC17H13Cl2N3OSe
Molecular Weight425.18 g/mol
Exact Mass424.96
IUPAC Name1-(2,4-dichlorophenyl)-2-phenylselanyl-2-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC([Se]c1ccccc1)(C(=O)c1ccc(Cl)cc1Cl)n1cncn1
InChIInChI=1S/C17H13Cl2N3OSe/c1-17(22-11-20-10-21-22,24-13-5-3-2-4-6-13)16(23)14-8-7-12(18)9-15(14)19/h2-11H,1H3
InChIKeyBVEMRCBYQXWDQU-UHFFFAOYSA-N
XLogP3.17
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.18
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichlorophenyl)-2-hydroxy-2-iodopropan-1-one
CID 70254435
2-(4-chlorophenyl)-1-(4-fluorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)ethanone
CID 21332008
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 4617419
[1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethenyl] acetate
CID 139894512
[2,2,2-tribromo-1-(1,2,4-triazol-1-yl)ethyl] 2,4-dichlorobenzoate
CID 56692672
1-[(E)-2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole
CID 50988829
(2,4-dichlorophenyl)-[3-hydroxy-2-(1,2,4-triazol-1-yl)-3H-1-benzofuran-2-yl]methanone
CID 666372
2,4-dichloro-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
CID 47064609
2-chloro-1-(2,4-dichlorophenyl)-2-methylsulfonylpropan-1-one
CID 102549756
N-tert-butyl-2,4-dichloro-N-phenylbenzamide
CID 91801665
3-phenoxy-3-(1,2,4-triazol-1-yl)butan-2-one
CID 163491531
2-chloro-1-(2,4-dichlorophenyl)-2,2-difluoroethanone
CID 130477601

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-phenylselanyl-2-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-2-phenylselanyl-2-(1,2,4-triazol-1-yl)propan-1-one (CID 86741080) is 1-(2,4-dichlorophenyl)-2-phenylselanyl-2-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-phenylselanyl-2-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2-phenylselanyl-2-(1,2,4-triazol-1-yl)propan-1-one is CC([Se]c1ccccc1)(C(=O)c1ccc(Cl)cc1Cl)n1cncn1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2-phenylselanyl-2-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is BVEMRCBYQXWDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3OSe/c1-17(22-11-20-10-21-22,24-13-5-3-2-4-6-13)16(23)14-8-7-12(18)9-15(14)19/h2-11H,1H3.
What are the key properties of 1-(2,4-dichlorophenyl)-2-phenylselanyl-2-(1,2,4-triazol-1-yl)propan-1-one?
1-(2,4-dichlorophenyl)-2-phenylselanyl-2-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 425.18 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-2-phenylselanyl-2-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 86741080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).