3-benzyl-4-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole

C23H20FN3OS — CID 4053779

IUPAC3-benzyl-4-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
SMILESFc1ccc(-n2c(Cc3ccccc3)nnc2SCCOc2ccccc2)cc1
InChIInChI=1S/C23H20FN3OS/c24-19-11-13-20(14-12-19)27-22(17-18-7-3-1-4-8-18)25-26-23(27)29-16-15-28-21-9-5-2-6-10-21/h1-14H,15-17H2
InChIKeyAZVRKQGRPJYMJD-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.17
Rot. Bonds8

About 3-benzyl-4-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole

3-benzyl-4-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole (PubChem CID 4053779) has the molecular formula C23H20FN3OS and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-benzyl-4-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-4-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
PubChem CID4053779
Molecular FormulaC23H20FN3OS
Molecular Weight405.50 g/mol
Exact Mass405.13
IUPAC Name3-benzyl-4-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
SMILESFc1ccc(-n2c(Cc3ccccc3)nnc2SCCOc2ccccc2)cc1
InChIInChI=1S/C23H20FN3OS/c24-19-11-13-20(14-12-19)27-22(17-18-7-3-1-4-8-18)25-26-23(27)29-16-15-28-21-9-5-2-6-10-21/h1-14H,15-17H2
InChIKeyAZVRKQGRPJYMJD-UHFFFAOYSA-N
XLogP5.17
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.17
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-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3946852
2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7257152
1-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-fluorophenoxy)propan-2-ol
CID 24606667
3-[2-(4-fluorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841173
3-benzyl-4-(4-fluorophenyl)-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126112275
3-benzyl-5-(2-phenoxyethylsulfanyl)-4-propyl-1,2,4-triazole
CID 126100832
4-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 45473526
4-(4-fluorophenyl)-3-methyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126096843
3-[2-(4-bromophenoxy)ethylsulfanyl]-4-(4-fluorophenyl)-5-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole
CID 2536216
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 30009933
3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126115239
4-benzyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
CID 78764016

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-benzyl-4-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole (CID 4053779) is 3-benzyl-4-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-4-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-benzyl-4-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole is Fc1ccc(-n2c(Cc3ccccc3)nnc2SCCOc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-4-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole?
The InChIKey is AZVRKQGRPJYMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3OS/c24-19-11-13-20(14-12-19)27-22(17-18-7-3-1-4-8-18)25-26-23(27)29-16-15-28-21-9-5-2-6-10-21/h1-14H,15-17H2.
What are the key properties of 3-benzyl-4-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole?
3-benzyl-4-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole has a molecular weight of 405.50 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 4053779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).