4-cyclohexyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole

C25H30FN3O4S — CID 4965471

IUPAC4-cyclohexyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
SMILESCOc1cc(-c2nnc(SCCOc3ccc(F)cc3)n2C2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C25H30FN3O4S/c1-30-21-15-17(16-22(31-2)23(21)32-3)24-27-28-25(29(24)19-7-5-4-6-8-19)34-14-13-33-20-11-9-18(26)10-12-20/h9-12,15-16,19H,4-8,13-14H2,1-3H3
InChIKeyHCBAACBVARFKHW-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.79
Rot. Bonds10

About 4-cyclohexyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole

4-cyclohexyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole (PubChem CID 4965471) has the molecular formula C25H30FN3O4S and a molecular weight of 487.60 g/mol. Its IUPAC name is 4-cyclohexyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclohexyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
PubChem CID4965471
Molecular FormulaC25H30FN3O4S
Molecular Weight487.60 g/mol
Exact Mass487.19
IUPAC Name4-cyclohexyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
SMILESCOc1cc(-c2nnc(SCCOc3ccc(F)cc3)n2C2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C25H30FN3O4S/c1-30-21-15-17(16-22(31-2)23(21)32-3)24-27-28-25(29(24)19-7-5-4-6-8-19)34-14-13-33-20-11-9-18(26)10-12-20/h9-12,15-16,19H,4-8,13-14H2,1-3H3
InChIKeyHCBAACBVARFKHW-UHFFFAOYSA-N
XLogP5.79
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-4-cyclopentyl-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazole
CID 7191899
2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 4821185
2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 4821021
4-cyclohexyl-3-[2-(2-methoxyphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
CID 21373732
propan-2-yl 2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42985714
4-cyclohexyl-3-[2-(3,4-dimethylphenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazole
CID 21373727
3-[2-(4-bromophenoxy)ethylsulfanyl]-4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 2409626
2-[[4-cyclohexyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4821937
4-cyclohexyl-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 78762729
2-[[5-(4-butoxyphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 35399780
2-[[4-cyclohexyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 3347750
N-cyclohexyl-2-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4799208

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The IUPAC name of 4-cyclohexyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole (CID 4965471) is 4-cyclohexyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-cyclohexyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 4-cyclohexyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole is COc1cc(-c2nnc(SCCOc3ccc(F)cc3)n2C2CCCCC2)cc(OC)c1OC.
What is the InChIKey of 4-cyclohexyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
The InChIKey is HCBAACBVARFKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4S/c1-30-21-15-17(16-22(31-2)23(21)32-3)24-27-28-25(29(24)19-7-5-4-6-8-19)34-14-13-33-20-11-9-18(26)10-12-20/h9-12,15-16,19H,4-8,13-14H2,1-3H3.
What are the key properties of 4-cyclohexyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole?
4-cyclohexyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole has a molecular weight of 487.60 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 4965471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).