1-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-5-(4-methylsulfanylphenyl)triazole

C20H17Cl2N5S — CID 127031475

IUPAC1-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-5-(4-methylsulfanylphenyl)triazole
SMILESCSc1ccc(-c2cnnn2C(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H17Cl2N5S/c1-28-16-5-2-14(3-6-16)19-11-24-25-27(19)20(12-26-9-8-23-13-26)17-7-4-15(21)10-18(17)22/h2-11,13,20H,12H2,1H3
InChIKeyBEHZVDSOPANGLP-UHFFFAOYSA-N
MW430.36 g/mol
LogP5.46
Rot. Bonds6

About 1-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-5-(4-methylsulfanylphenyl)triazole

1-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-5-(4-methylsulfanylphenyl)triazole (PubChem CID 127031475) has the molecular formula C20H17Cl2N5S and a molecular weight of 430.36 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-5-(4-methylsulfanylphenyl)triazole.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-5-(4-methylsulfanylphenyl)triazole
PubChem CID127031475
Molecular FormulaC20H17Cl2N5S
Molecular Weight430.36 g/mol
Exact Mass429.06
IUPAC Name1-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-5-(4-methylsulfanylphenyl)triazole
SMILESCSc1ccc(-c2cnnn2C(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H17Cl2N5S/c1-28-16-5-2-14(3-6-16)19-11-24-25-27(19)20(12-26-9-8-23-13-26)17-7-4-15(21)10-18(17)22/h2-11,13,20H,12H2,1H3
InChIKeyBEHZVDSOPANGLP-UHFFFAOYSA-N
XLogP5.46
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.36
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-5-(4-methylsulfanylphenyl)triazole?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-5-(4-methylsulfanylphenyl)triazole (CID 127031475) is 1-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-5-(4-methylsulfanylphenyl)triazole.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-5-(4-methylsulfanylphenyl)triazole?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-5-(4-methylsulfanylphenyl)triazole is CSc1ccc(-c2cnnn2C(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-5-(4-methylsulfanylphenyl)triazole?
The InChIKey is BEHZVDSOPANGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5S/c1-28-16-5-2-14(3-6-16)19-11-24-25-27(19)20(12-26-9-8-23-13-26)17-7-4-15(21)10-18(17)22/h2-11,13,20H,12H2,1H3.
What are the key properties of 1-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-5-(4-methylsulfanylphenyl)triazole?
1-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-5-(4-methylsulfanylphenyl)triazole has a molecular weight of 430.36 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]-5-(4-methylsulfanylphenyl)triazole is sourced from PubChem (CID 127031475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).