4-cyclopropyl-3-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole

C21H22FN3OS — CID 112775742

IUPAC4-cyclopropyl-3-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole
SMILESCCc1cccc(OCCSc2nnc(-c3ccccc3F)n2C2CC2)c1
InChIInChI=1S/C21H22FN3OS/c1-2-15-6-5-7-17(14-15)26-12-13-27-21-24-23-20(25(21)16-10-11-16)18-8-3-4-9-19(18)22/h3-9,14,16H,2,10-13H2,1H3
InChIKeyOHZBOIKJKHDDNZ-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.15
Rot. Bonds8

About 4-cyclopropyl-3-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole

4-cyclopropyl-3-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole (PubChem CID 112775742) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole
PubChem CID112775742
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name4-cyclopropyl-3-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole
SMILESCCc1cccc(OCCSc2nnc(-c3ccccc3F)n2C2CC2)c1
InChIInChI=1S/C21H22FN3OS/c1-2-15-6-5-7-17(14-15)26-12-13-27-21-24-23-20(25(21)16-10-11-16)18-8-3-4-9-19(18)22/h3-9,14,16H,2,10-13H2,1H3
InChIKeyOHZBOIKJKHDDNZ-UHFFFAOYSA-N
XLogP5.15
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.15
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-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 2409626
3-[4-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724592
4-cyclopropyl-3-(2-fluorophenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazole
CID 51142856
4-cyclopropyl-3-[2-(3-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 55665056
3-(2-chlorophenyl)-4-cyclopentyl-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazole
CID 7191899
3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,2-oxazole
CID 8949859
2-[4-cyclopropyl-5-(2-methoxyethylsulfanyl)-1,2,4-triazol-3-yl]phenol
CID 135545362
3-[4-cyclopropyl-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724598
(2R)-1-(4-bromophenoxy)-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 41250612
N-[2-(4-chlorophenoxy)ethyl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33133626
4-cyclopropyl-3-(2-fluorophenyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 47094853
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 7637122

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole?
The IUPAC name of 4-cyclopropyl-3-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole (CID 112775742) is 4-cyclopropyl-3-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 4-cyclopropyl-3-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole?
The canonical SMILES for 4-cyclopropyl-3-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole is CCc1cccc(OCCSc2nnc(-c3ccccc3F)n2C2CC2)c1.
What is the InChIKey of 4-cyclopropyl-3-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole?
The InChIKey is OHZBOIKJKHDDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-2-15-6-5-7-17(14-15)26-12-13-27-21-24-23-20(25(21)16-10-11-16)18-8-3-4-9-19(18)22/h3-9,14,16H,2,10-13H2,1H3.
What are the key properties of 4-cyclopropyl-3-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole?
4-cyclopropyl-3-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole has a molecular weight of 383.49 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-(3-ethylphenoxy)ethylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 112775742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).