4-benzyl-3-[1-(3-fluorophenyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazole

C22H20FN3OS — CID 55910401

IUPAC4-benzyl-3-[1-(3-fluorophenyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazole
SMILESCc1occc1-c1nnc(SC(C)c2cccc(F)c2)n1Cc1ccccc1
InChIInChI=1S/C22H20FN3OS/c1-15-20(11-12-27-15)21-24-25-22(26(21)14-17-7-4-3-5-8-17)28-16(2)18-9-6-10-19(23)13-18/h3-13,16H,14H2,1-2H3
InChIKeyRXJSAWNOMKWWFO-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.89
Rot. Bonds6

About 4-benzyl-3-[1-(3-fluorophenyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazole

4-benzyl-3-[1-(3-fluorophenyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazole (PubChem CID 55910401) has the molecular formula C22H20FN3OS and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-benzyl-3-[1-(3-fluorophenyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-[1-(3-fluorophenyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazole
PubChem CID55910401
Molecular FormulaC22H20FN3OS
Molecular Weight393.49 g/mol
Exact Mass393.13
IUPAC Name4-benzyl-3-[1-(3-fluorophenyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazole
SMILESCc1occc1-c1nnc(SC(C)c2cccc(F)c2)n1Cc1ccccc1
InChIInChI=1S/C22H20FN3OS/c1-15-20(11-12-27-15)21-24-25-22(26(21)14-17-7-4-3-5-8-17)28-16(2)18-9-6-10-19(23)13-18/h3-13,16H,14H2,1-2H3
InChIKeyRXJSAWNOMKWWFO-UHFFFAOYSA-N
XLogP5.89
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51141128
4-benzyl-3-(2-chloroprop-2-enylsulfanyl)-5-(2-methylfuran-3-yl)-1,2,4-triazole
CID 112785708
(2R)-2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 2675632
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 51141119
5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112785659
3-[(3-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19726198
5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 55540155
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 7391037
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 112785701
2-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 55418512
4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole
CID 78764056
4-benzyl-3-(2-methylfuran-3-yl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 7989217

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[1-(3-fluorophenyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-[1-(3-fluorophenyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazole (CID 55910401) is 4-benzyl-3-[1-(3-fluorophenyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-[1-(3-fluorophenyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-[1-(3-fluorophenyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazole is Cc1occc1-c1nnc(SC(C)c2cccc(F)c2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[1-(3-fluorophenyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazole?
The InChIKey is RXJSAWNOMKWWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3OS/c1-15-20(11-12-27-15)21-24-25-22(26(21)14-17-7-4-3-5-8-17)28-16(2)18-9-6-10-19(23)13-18/h3-13,16H,14H2,1-2H3.
What are the key properties of 4-benzyl-3-[1-(3-fluorophenyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazole?
4-benzyl-3-[1-(3-fluorophenyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazole has a molecular weight of 393.49 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[1-(3-fluorophenyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazole is sourced from PubChem (CID 55910401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).