3-(2-chlorophenyl)-4-cyclopentyl-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazole

C21H21ClFN3OS — CID 7191899

IUPAC3-(2-chlorophenyl)-4-cyclopentyl-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazole
SMILESFc1ccc(OCCSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1
InChIInChI=1S/C21H21ClFN3OS/c22-19-8-4-3-7-18(19)20-24-25-21(26(20)16-5-1-2-6-16)28-14-13-27-17-11-9-15(23)10-12-17/h3-4,7-12,16H,1-2,5-6,13-14H2
InChIKeyKYNIJNDEZSKCAS-UHFFFAOYSA-N
MW417.94 g/mol
LogP6.02
Rot. Bonds7

About 3-(2-chlorophenyl)-4-cyclopentyl-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazole

3-(2-chlorophenyl)-4-cyclopentyl-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazole (PubChem CID 7191899) has the molecular formula C21H21ClFN3OS and a molecular weight of 417.94 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-cyclopentyl-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-cyclopentyl-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazole
PubChem CID7191899
Molecular FormulaC21H21ClFN3OS
Molecular Weight417.94 g/mol
Exact Mass417.11
IUPAC Name3-(2-chlorophenyl)-4-cyclopentyl-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazole
SMILESFc1ccc(OCCSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1
InChIInChI=1S/C21H21ClFN3OS/c22-19-8-4-3-7-18(19)20-24-25-21(26(20)16-5-1-2-6-16)28-14-13-27-17-11-9-15(23)10-12-17/h3-4,7-12,16H,1-2,5-6,13-14H2
InChIKeyKYNIJNDEZSKCAS-UHFFFAOYSA-N
XLogP6.02
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 56.02
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-[2-(4-bromophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 2409626
3-(2-chlorophenyl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1,2,4-triazole
CID 55309077
3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole
CID 16500731
4-cyclohexyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 4965471
butyl 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 52891662
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 18205319
3-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-cyclopentyl-1,2,4-triazole
CID 7191918
3-(2-chlorophenyl)-4-cyclopentyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 84601796
3-[2-(4-fluorophenoxy)ethylsulfanyl]-4,5-diphenyl-1,2,4-triazole
CID 7841173
3-[4-cyclopropyl-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724598
3-[(2-chlorophenoxy)methyl]-4-cyclopropyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 7755001

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-cyclopentyl-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(2-chlorophenyl)-4-cyclopentyl-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazole (CID 7191899) is 3-(2-chlorophenyl)-4-cyclopentyl-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(2-chlorophenyl)-4-cyclopentyl-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(2-chlorophenyl)-4-cyclopentyl-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazole is Fc1ccc(OCCSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-4-cyclopentyl-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazole?
The InChIKey is KYNIJNDEZSKCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3OS/c22-19-8-4-3-7-18(19)20-24-25-21(26(20)16-5-1-2-6-16)28-14-13-27-17-11-9-15(23)10-12-17/h3-4,7-12,16H,1-2,5-6,13-14H2.
What are the key properties of 3-(2-chlorophenyl)-4-cyclopentyl-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazole?
3-(2-chlorophenyl)-4-cyclopentyl-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazole has a molecular weight of 417.94 g/mol, XLogP of 6.02, 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-cyclopentyl-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 7191899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).