3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole

C23H22FN3O3S — CID 31431748

IUPAC3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole
SMILESCOc1cccc(-c2nnc(SCCCOc3ccc(F)cc3)n2Cc2ccco2)c1
InChIInChI=1S/C23H22FN3O3S/c1-28-20-6-2-5-17(15-20)22-25-26-23(27(22)16-21-7-3-12-30-21)31-14-4-13-29-19-10-8-18(24)9-11-19/h2-3,5-12,15H,4,13-14,16H2,1H3
InChIKeyFZFMLMMANOMDFV-UHFFFAOYSA-N
MW439.51 g/mol
LogP5.30
Rot. Bonds10

About 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole

3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole (PubChem CID 31431748) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole
PubChem CID31431748
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole
SMILESCOc1cccc(-c2nnc(SCCCOc3ccc(F)cc3)n2Cc2ccco2)c1
InChIInChI=1S/C23H22FN3O3S/c1-28-20-6-2-5-17(15-20)22-25-26-23(27(22)16-21-7-3-12-30-21)31-14-4-13-29-19-10-8-18(24)9-11-19/h2-3,5-12,15H,4,13-14,16H2,1H3
InChIKeyFZFMLMMANOMDFV-UHFFFAOYSA-N
XLogP5.30
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole
CID 29325178
3-[(2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole
CID 4034537
2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3268432
4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 78762774
1-(5-fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618696
methyl 2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7823570
4-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7823587
3-[(2-chlorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole
CID 7823573
4-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(5-methylfuran-2-yl)-1,3-thiazole
CID 39532730
1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3492736
3-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2-oxazole
CID 46607139
N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17482666

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole (CID 31431748) is 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole is COc1cccc(-c2nnc(SCCCOc3ccc(F)cc3)n2Cc2ccco2)c1.
What is the InChIKey of 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole?
The InChIKey is FZFMLMMANOMDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-28-20-6-2-5-17(15-20)22-25-26-23(27(22)16-21-7-3-12-30-21)31-14-4-13-29-19-10-8-18(24)9-11-19/h2-3,5-12,15H,4,13-14,16H2,1H3.
What are the key properties of 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole?
3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole has a molecular weight of 439.51 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenoxy)propylsulfanyl]-4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 31431748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).