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

C22H17ClFN3OS — CID 18205319

IUPAC3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
SMILESFc1ccccc1-n1c(SCCOc2ccccc2)nnc1-c1ccccc1Cl
InChIInChI=1S/C22H17ClFN3OS/c23-18-11-5-4-10-17(18)21-25-26-22(27(21)20-13-7-6-12-19(20)24)29-15-14-28-16-8-2-1-3-9-16/h1-13H,14-15H2
InChIKeyBHSMFZPOFSAKCW-UHFFFAOYSA-N
MW425.92 g/mol
LogP5.90
Rot. Bonds7

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

3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole (PubChem CID 18205319) has the molecular formula C22H17ClFN3OS and a molecular weight of 425.92 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
PubChem CID18205319
Molecular FormulaC22H17ClFN3OS
Molecular Weight425.92 g/mol
Exact Mass425.08
IUPAC Name3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
SMILESFc1ccccc1-n1c(SCCOc2ccccc2)nnc1-c1ccccc1Cl
InChIInChI=1S/C22H17ClFN3OS/c23-18-11-5-4-10-17(18)21-25-26-22(27(21)20-13-7-6-12-19(20)24)29-15-14-28-16-8-2-1-3-9-16/h1-13H,14-15H2
InChIKeyBHSMFZPOFSAKCW-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-chlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 7690305
3-[(4-bromophenyl)methylsulfanyl]-5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazole
CID 42793937
3-(2-chlorophenyl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1,2,4-triazole
CID 55309077
3-(2-chlorophenyl)-4-cyclopentyl-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazole
CID 7191899
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 16504157
1-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 86908292
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 3917519
3-(4-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3946852
2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 7149655
3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42793936
3-[3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 55997125
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-chlorophenyl)-4-(2-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole (CID 18205319) is 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole is Fc1ccccc1-n1c(SCCOc2ccccc2)nnc1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole?
The InChIKey is BHSMFZPOFSAKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3OS/c23-18-11-5-4-10-17(18)21-25-26-22(27(21)20-13-7-6-12-19(20)24)29-15-14-28-16-8-2-1-3-9-16/h1-13H,14-15H2.
What are the key properties of 3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole?
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-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-chlorophenyl)-4-(2-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 18205319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).