3-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole

C22H20FN3O2S — CID 4675124

IUPAC3-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
SMILESCc1ccc(OCc2nnc(SCc3cccc(F)c3)n2Cc2ccco2)cc1
InChIInChI=1S/C22H20FN3O2S/c1-16-7-9-19(10-8-16)28-14-21-24-25-22(26(21)13-20-6-3-11-27-20)29-15-17-4-2-5-18(23)12-17/h2-12H,13-15H2,1H3
InChIKeyJFWZOXCSQYCNAD-UHFFFAOYSA-N
MW409.49 g/mol
LogP5.24
Rot. Bonds8

About 3-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole

3-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole (PubChem CID 4675124) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
PubChem CID4675124
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name3-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
SMILESCc1ccc(OCc2nnc(SCc3cccc(F)c3)n2Cc2ccco2)cc1
InChIInChI=1S/C22H20FN3O2S/c1-16-7-9-19(10-8-16)28-14-21-24-25-22(26(21)13-20-6-3-11-27-20)29-15-17-4-2-5-18(23)12-17/h2-12H,13-15H2,1H3
InChIKeyJFWZOXCSQYCNAD-UHFFFAOYSA-N
XLogP5.24
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 3836724
2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1072542
1-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 664961
3-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 2047939
4-[5-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 2018799
2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2047645
2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 47094617
N-(3-chloro-2-methylphenyl)-2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045941
4-(furan-2-ylmethyl)-3-[(4-methylphenoxy)methyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 2122906
N-(2,5-dichlorophenyl)-2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045345
4-[[4-(furan-2-ylmethyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 4858096
3-[(3-fluorophenyl)methylsulfanyl]-4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazole
CID 21165100

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole?
The IUPAC name of 3-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole (CID 4675124) is 3-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole?
The canonical SMILES for 3-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole is Cc1ccc(OCc2nnc(SCc3cccc(F)c3)n2Cc2ccco2)cc1.
What is the InChIKey of 3-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole?
The InChIKey is JFWZOXCSQYCNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-16-7-9-19(10-8-16)28-14-21-24-25-22(26(21)13-20-6-3-11-27-20)29-15-17-4-2-5-18(23)12-17/h2-12H,13-15H2,1H3.
What are the key properties of 3-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole?
3-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole has a molecular weight of 409.49 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole is sourced from PubChem (CID 4675124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).