4-benzyl-3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(2-chlorophenyl)-1,2,4-triazole

C23H19Cl2N3OS — CID 3637062

IUPAC4-benzyl-3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(2-chlorophenyl)-1,2,4-triazole
SMILESClc1ccccc1OCCSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1
InChIInChI=1S/C23H19Cl2N3OS/c24-19-11-5-4-10-18(19)22-26-27-23(28(22)16-17-8-2-1-3-9-17)30-15-14-29-21-13-7-6-12-20(21)25/h1-13H,14-16H2
InChIKeyWFIVEJRZOGDQPO-UHFFFAOYSA-N
MW456.40 g/mol
LogP6.47
Rot. Bonds8

About 4-benzyl-3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(2-chlorophenyl)-1,2,4-triazole

4-benzyl-3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(2-chlorophenyl)-1,2,4-triazole (PubChem CID 3637062) has the molecular formula C23H19Cl2N3OS and a molecular weight of 456.40 g/mol. Its IUPAC name is 4-benzyl-3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(2-chlorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(2-chlorophenyl)-1,2,4-triazole
PubChem CID3637062
Molecular FormulaC23H19Cl2N3OS
Molecular Weight456.40 g/mol
Exact Mass455.06
IUPAC Name4-benzyl-3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(2-chlorophenyl)-1,2,4-triazole
SMILESClc1ccccc1OCCSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1
InChIInChI=1S/C23H19Cl2N3OS/c24-19-11-5-4-10-18(19)22-26-27-23(28(22)16-17-8-2-1-3-9-17)30-15-14-29-21-13-7-6-12-20(21)25/h1-13H,14-16H2
InChIKeyWFIVEJRZOGDQPO-UHFFFAOYSA-N
XLogP6.47
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.40
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-3-(2-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole
CID 84601804
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole
CID 41423540
3-(2-chlorophenyl)-4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 7690304
4-benzyl-3-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-1,2,4-triazole
CID 18207771
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2432345
4-benzyl-3-(2-bromophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 5157782
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 5000718
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4,5-bis(4-chlorophenyl)-1,2,4-triazole
CID 126105675
1-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 86908291
3-(2-chlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 7690305
3-[3-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-oxazolidin-2-one
CID 60586336
3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 126108109

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(2-chlorophenyl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(2-chlorophenyl)-1,2,4-triazole (CID 3637062) is 4-benzyl-3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(2-chlorophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(2-chlorophenyl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(2-chlorophenyl)-1,2,4-triazole is Clc1ccccc1OCCSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(2-chlorophenyl)-1,2,4-triazole?
The InChIKey is WFIVEJRZOGDQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3OS/c24-19-11-5-4-10-18(19)22-26-27-23(28(22)16-17-8-2-1-3-9-17)30-15-14-29-21-13-7-6-12-20(21)25/h1-13H,14-16H2.
What are the key properties of 4-benzyl-3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(2-chlorophenyl)-1,2,4-triazole?
4-benzyl-3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(2-chlorophenyl)-1,2,4-triazole has a molecular weight of 456.40 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(2-chlorophenyl)-1,2,4-triazole is sourced from PubChem (CID 3637062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).