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

C22H17ClFN3OS — CID 5000718

IUPAC3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
SMILESFc1ccc(-n2c(SCCOc3ccccc3Cl)nnc2-c2ccccc2)cc1
InChIInChI=1S/C22H17ClFN3OS/c23-19-8-4-5-9-20(19)28-14-15-29-22-26-25-21(16-6-2-1-3-7-16)27(22)18-12-10-17(24)11-13-18/h1-13H,14-15H2
InChIKeyAMXQIUQKDOTXAA-UHFFFAOYSA-N
MW425.92 g/mol
LogP5.90
Rot. Bonds7

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

3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole (PubChem CID 5000718) has the molecular formula C22H17ClFN3OS and a molecular weight of 425.92 g/mol. Its IUPAC name is 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
PubChem CID5000718
Molecular FormulaC22H17ClFN3OS
Molecular Weight425.92 g/mol
Exact Mass425.08
IUPAC Name3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
SMILESFc1ccc(-n2c(SCCOc3ccccc3Cl)nnc2-c2ccccc2)cc1
InChIInChI=1S/C22H17ClFN3OS/c23-19-8-4-5-9-20(19)28-14-15-29-22-26-25-21(16-6-2-1-3-7-16)27(22)18-12-10-17(24)11-13-18/h1-13H,14-15H2
InChIKeyAMXQIUQKDOTXAA-UHFFFAOYSA-N
XLogP5.90
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.92
LogP ≤ 55.90
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-(2-chlorophenoxy)ethylsulfanyl]-4,5-bis(4-chlorophenyl)-1,2,4-triazole
CID 126105675
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazole
CID 5004145
3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 126108109
3-[2-(4-fluorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841173
3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3946852
4-[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 126108953
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3917519
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole
CID 4311422
4-(2,4-difluorophenyl)-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4579546
3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-phenyl-1,2,4-triazole
CID 4303646
4-(3-chloro-4-methoxyphenyl)-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 4690773
4-[4-(4-chlorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 7855327

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole (CID 5000718) is 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole is Fc1ccc(-n2c(SCCOc3ccccc3Cl)nnc2-c2ccccc2)cc1.
What is the InChIKey of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole?
The InChIKey is AMXQIUQKDOTXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3OS/c23-19-8-4-5-9-20(19)28-14-15-29-22-26-25-21(16-6-2-1-3-7-16)27(22)18-12-10-17(24)11-13-18/h1-13H,14-15H2.
What are the key properties of 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole?
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole has a molecular weight of 425.92 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 5000718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).