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

C22H18ClN3OS — CID 3917519

IUPAC3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
SMILESClc1ccc(OCCSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H18ClN3OS/c23-18-11-13-20(14-12-18)27-15-16-28-22-25-24-21(17-7-3-1-4-8-17)26(22)19-9-5-2-6-10-19/h1-14H,15-16H2
InChIKeyUBSUJRIYEHUPBF-UHFFFAOYSA-N
MW407.93 g/mol
LogP5.76
Rot. Bonds7

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

3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole (PubChem CID 3917519) has the molecular formula C22H18ClN3OS and a molecular weight of 407.93 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
PubChem CID3917519
Molecular FormulaC22H18ClN3OS
Molecular Weight407.93 g/mol
Exact Mass407.09
IUPAC Name3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
SMILESClc1ccc(OCCSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C22H18ClN3OS/c23-18-11-13-20(14-12-18)27-15-16-28-22-25-24-21(17-7-3-1-4-8-17)26(22)19-9-5-2-6-10-19/h1-14H,15-16H2
InChIKeyUBSUJRIYEHUPBF-UHFFFAOYSA-N
XLogP5.76
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.93
LogP ≤ 55.76
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

3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-phenyl-1,2,4-triazole
CID 4303646
4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 7855327
3-[2-(4-fluorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841173
3,4-bis(4-chlorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126107211
3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3946852
4-(4-methoxyphenyl)-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2193973
3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(3-methylphenyl)-4-phenyl-1,2,4-triazole
CID 3453939
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4,5-bis(4-chlorophenyl)-1,2,4-triazole
CID 126105675
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole
CID 4579115
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazole
CID 5004145
3-(2-methoxyethylsulfanyl)-4,5-diphenyl-1,2,4-triazole
CID 78827340
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 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole (CID 3917519) is 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole is Clc1ccc(OCCSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole?
The InChIKey is UBSUJRIYEHUPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3OS/c23-18-11-13-20(14-12-18)27-15-16-28-22-25-24-21(17-7-3-1-4-8-17)26(22)19-9-5-2-6-10-19/h1-14H,15-16H2.
What are the key properties of 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole?
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole has a molecular weight of 407.93 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole is sourced from PubChem (CID 3917519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).