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

C22H18FN3O3S — CID 3492736

IUPAC1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2Cc2ccco2)cc1
InChIInChI=1S/C22H18FN3O3S/c1-28-18-10-6-16(7-11-18)21-24-25-22(26(21)13-19-3-2-12-29-19)30-14-20(27)15-4-8-17(23)9-5-15/h2-12H,13-14H2,1H3
InChIKeyHPQAGBDMEGPUKL-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.71
Rot. Bonds8

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

1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3492736) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID3492736
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC Name1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2Cc2ccco2)cc1
InChIInChI=1S/C22H18FN3O3S/c1-28-18-10-6-16(7-11-18)21-24-25-22(26(21)13-19-3-2-12-29-19)30-14-20(27)15-4-8-17(23)9-5-15/h2-12H,13-14H2,1H3
InChIKeyHPQAGBDMEGPUKL-UHFFFAOYSA-N
XLogP4.71
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-naphthalen-2-ylethanone
CID 2047427
2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7681089
4-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazole
CID 78763439
2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 663000
N-(furan-2-ylmethyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 78763470
1-(5-fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618696
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 4311227
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 112782567
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3392740
2-[[5-(2-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 3965463
2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 17485289
1-[2-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 112782619

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3492736) is 1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2Cc2ccco2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is HPQAGBDMEGPUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c1-28-18-10-6-16(7-11-18)21-24-25-22(26(21)13-19-3-2-12-29-19)30-14-20(27)15-4-8-17(23)9-5-15/h2-12H,13-14H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 423.47 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3492736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).