[1-(4-chlorophenyl)-5-(2-phenylethyl)triazol-4-yl]-(3,4-dichlorophenyl)methanone

C23H16Cl3N3O — CID 134948840

IUPAC[1-(4-chlorophenyl)-5-(2-phenylethyl)triazol-4-yl]-(3,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)c1nnn(-c2ccc(Cl)cc2)c1CCc1ccccc1
InChIInChI=1S/C23H16Cl3N3O/c24-17-8-10-18(11-9-17)29-21(13-6-15-4-2-1-3-5-15)22(27-28-29)23(30)16-7-12-19(25)20(26)14-16/h1-5,7-12,14H,6,13H2
InChIKeyHEAUJPUHWVHPTO-UHFFFAOYSA-N
MW456.76 g/mol
LogP6.24
Rot. Bonds6

About [1-(4-chlorophenyl)-5-(2-phenylethyl)triazol-4-yl]-(3,4-dichlorophenyl)methanone

[1-(4-chlorophenyl)-5-(2-phenylethyl)triazol-4-yl]-(3,4-dichlorophenyl)methanone (PubChem CID 134948840) has the molecular formula C23H16Cl3N3O and a molecular weight of 456.76 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-5-(2-phenylethyl)triazol-4-yl]-(3,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-5-(2-phenylethyl)triazol-4-yl]-(3,4-dichlorophenyl)methanone
PubChem CID134948840
Molecular FormulaC23H16Cl3N3O
Molecular Weight456.76 g/mol
Exact Mass455.04
IUPAC Name[1-(4-chlorophenyl)-5-(2-phenylethyl)triazol-4-yl]-(3,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)c1nnn(-c2ccc(Cl)cc2)c1CCc1ccccc1
InChIInChI=1S/C23H16Cl3N3O/c24-17-8-10-18(11-9-17)29-21(13-6-15-4-2-1-3-5-15)22(27-28-29)23(30)16-7-12-19(25)20(26)14-16/h1-5,7-12,14H,6,13H2
InChIKeyHEAUJPUHWVHPTO-UHFFFAOYSA-N
XLogP6.24
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 155806147
2-(4-chlorophenyl)-3-(3,4-dichlorophenyl)-6,7-dihydro-5H-indazol-4-one
CID 57395223
(E)-1-[4-[2-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]ethyl]phenyl]-3-phenylprop-2-en-1-one
CID 155514315
US10112937, Example 62
CID 118893944
C16H9ClF3N3O
CID 91926658
(3,4-Dichlorophenyl)-(1-phenyltriazol-4-yl)methanone
CID 5270534
[1-(4-Chlorophenyl)triazol-4-yl]-phenyl-methanone
CID 5270614
(E)-3-(4-chlorophenyl)-1-[1-(3,4-dichlorophenyl)-5-methyltriazol-4-yl]prop-2-en-1-one
CID 172468650
1-(4-Chlorophenyl)-5-phenyl-4-benzoyl-1h-1,2,3-triazole
CID 85600484
[5-Benzoyl-1-[(3-chlorophenyl)methyl]triazol-4-yl]-phenyl-methanone
CID 374545
1-{4-[4-(2,4-dichlorobenzoyl)-5-methyl-1H-1,2,3-triazol-1-yl]phenyl}-1-ethanone
CID 4555844
1-[1-(3-Chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(3-fluorophenyl)ethanone
CID 58191710

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-5-(2-phenylethyl)triazol-4-yl]-(3,4-dichlorophenyl)methanone?
The IUPAC name of [1-(4-chlorophenyl)-5-(2-phenylethyl)triazol-4-yl]-(3,4-dichlorophenyl)methanone (CID 134948840) is [1-(4-chlorophenyl)-5-(2-phenylethyl)triazol-4-yl]-(3,4-dichlorophenyl)methanone.
What is the SMILES notation for [1-(4-chlorophenyl)-5-(2-phenylethyl)triazol-4-yl]-(3,4-dichlorophenyl)methanone?
The canonical SMILES for [1-(4-chlorophenyl)-5-(2-phenylethyl)triazol-4-yl]-(3,4-dichlorophenyl)methanone is O=C(c1ccc(Cl)c(Cl)c1)c1nnn(-c2ccc(Cl)cc2)c1CCc1ccccc1.
What is the InChIKey of [1-(4-chlorophenyl)-5-(2-phenylethyl)triazol-4-yl]-(3,4-dichlorophenyl)methanone?
The InChIKey is HEAUJPUHWVHPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl3N3O/c24-17-8-10-18(11-9-17)29-21(13-6-15-4-2-1-3-5-15)22(27-28-29)23(30)16-7-12-19(25)20(26)14-16/h1-5,7-12,14H,6,13H2.
What are the key properties of [1-(4-chlorophenyl)-5-(2-phenylethyl)triazol-4-yl]-(3,4-dichlorophenyl)methanone?
[1-(4-chlorophenyl)-5-(2-phenylethyl)triazol-4-yl]-(3,4-dichlorophenyl)methanone has a molecular weight of 456.76 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-5-(2-phenylethyl)triazol-4-yl]-(3,4-dichlorophenyl)methanone is sourced from PubChem (CID 134948840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).