2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone

C27H20FN3O2S — CID 3965463

IUPAC2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
SMILESO=C(CSc1nnc(-c2ccccc2F)n1Cc1ccco1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H20FN3O2S/c28-24-11-5-4-10-23(24)26-29-30-27(31(26)17-22-9-6-16-33-22)34-18-25(32)21-14-12-20(13-15-21)19-7-2-1-3-8-19/h1-16H,17-18H2
InChIKeyQXZGFOUDRFOUFS-UHFFFAOYSA-N
MW469.54 g/mol
LogP6.37
Rot. Bonds8

About 2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone

2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone (PubChem CID 3965463) has the molecular formula C27H20FN3O2S and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
PubChem CID3965463
Molecular FormulaC27H20FN3O2S
Molecular Weight469.54 g/mol
Exact Mass469.13
IUPAC Name2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
SMILESO=C(CSc1nnc(-c2ccccc2F)n1Cc1ccco1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H20FN3O2S/c28-24-11-5-4-10-23(24)26-29-30-27(31(26)17-22-9-6-16-33-22)34-18-25(32)21-14-12-20(13-15-21)19-7-2-1-3-8-19/h1-16H,17-18H2
InChIKeyQXZGFOUDRFOUFS-UHFFFAOYSA-N
XLogP6.37
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone with MolForge

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Related Compounds

2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 4311227
1-(3,4-dihydroxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1402236
2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2039565
1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3492736
N-(4-acetamidophenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040418
2-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylphenyl)ethanone
CID 78901124
1-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2549917
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 4019089
N-(4-ethylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3975345
N-(2,6-dibromo-4-methylphenyl)-2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1399864
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]isoindole-1,3-dione
CID 3271054
3-(2-fluorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 2047939

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone (CID 3965463) is 2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone is O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccco1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
The InChIKey is QXZGFOUDRFOUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O2S/c28-24-11-5-4-10-23(24)26-29-30-27(31(26)17-22-9-6-16-33-22)34-18-25(32)21-14-12-20(13-15-21)19-7-2-1-3-8-19/h1-16H,17-18H2.
What are the key properties of 2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone?
2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone has a molecular weight of 469.54 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 3965463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).