4-benzyl-3-(2-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole

C19H20ClN3OS — CID 84601804

IUPAC4-benzyl-3-(2-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole
SMILESCCOCCSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1
InChIInChI=1S/C19H20ClN3OS/c1-2-24-12-13-25-19-22-21-18(16-10-6-7-11-17(16)20)23(19)14-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3
InChIKeyURGMHDISLONPMN-UHFFFAOYSA-N
MW373.91 g/mol
LogP4.78
Rot. Bonds8

About 4-benzyl-3-(2-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole

4-benzyl-3-(2-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole (PubChem CID 84601804) has the molecular formula C19H20ClN3OS and a molecular weight of 373.91 g/mol. Its IUPAC name is 4-benzyl-3-(2-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-(2-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole
PubChem CID84601804
Molecular FormulaC19H20ClN3OS
Molecular Weight373.91 g/mol
Exact Mass373.10
IUPAC Name4-benzyl-3-(2-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole
SMILESCCOCCSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1
InChIInChI=1S/C19H20ClN3OS/c1-2-24-12-13-25-19-22-21-18(16-10-6-7-11-17(16)20)23(19)14-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3
InChIKeyURGMHDISLONPMN-UHFFFAOYSA-N
XLogP4.78
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 54.78
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-(2-chlorophenoxy)ethylsulfanyl]-5-(2-chlorophenyl)-1,2,4-triazole
CID 3637062
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
1-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 86908291
1-[[4-benzyl-5-(2-ethoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]piperidine
CID 47003859
4-benzyl-3-(2-bromophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 5157782
3-[3-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-oxazolidin-2-one
CID 60586336
3-(2-chlorophenyl)-4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 7690304
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 24621769
4-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7571390
4-benzyl-3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 5228788
4-benzyl-3-(2,4-dichlorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
CID 55329437

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(2-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-(2-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole (CID 84601804) is 4-benzyl-3-(2-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-(2-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-(2-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole is CCOCCSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(2-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole?
The InChIKey is URGMHDISLONPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3OS/c1-2-24-12-13-25-19-22-21-18(16-10-6-7-11-17(16)20)23(19)14-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3.
What are the key properties of 4-benzyl-3-(2-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole?
4-benzyl-3-(2-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole has a molecular weight of 373.91 g/mol, XLogP of 4.78, 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-chlorophenyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 84601804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).