3-[5-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-1-(furan-2-yl)propan-1-one

C20H19BrFN3O3S — CID 158627813

IUPAC3-[5-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-1-(furan-2-yl)propan-1-one
SMILESCCn1c(CCC(=O)c2ccco2)nnc1SCC(=O)Cc1ccc(Br)cc1F
InChIInChI=1S/C20H19BrFN3O3S/c1-2-25-19(8-7-17(27)18-4-3-9-28-18)23-24-20(25)29-12-15(26)10-13-5-6-14(21)11-16(13)22/h3-6,9,11H,2,7-8,10,12H2,1H3
InChIKeyHYUSXPNXSZBURY-UHFFFAOYSA-N
MW480.36 g/mol
LogP4.51
Rot. Bonds10

About 3-[5-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-1-(furan-2-yl)propan-1-one

3-[5-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-1-(furan-2-yl)propan-1-one (PubChem CID 158627813) has the molecular formula C20H19BrFN3O3S and a molecular weight of 480.36 g/mol. Its IUPAC name is 3-[5-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-1-(furan-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-1-(furan-2-yl)propan-1-one
PubChem CID158627813
Molecular FormulaC20H19BrFN3O3S
Molecular Weight480.36 g/mol
Exact Mass479.03
IUPAC Name3-[5-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-1-(furan-2-yl)propan-1-one
SMILESCCn1c(CCC(=O)c2ccco2)nnc1SCC(=O)Cc1ccc(Br)cc1F
InChIInChI=1S/C20H19BrFN3O3S/c1-2-25-19(8-7-17(27)18-4-3-9-28-18)23-24-20(25)29-12-15(26)10-13-5-6-14(21)11-16(13)22/h3-6,9,11H,2,7-8,10,12H2,1H3
InChIKeyHYUSXPNXSZBURY-UHFFFAOYSA-N
XLogP4.51
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[5-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-1-(furan-2-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

N-[[5-[(4-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 4537971
N-[[5-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 6495379
N-[[4-ethyl-5-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 17019205
1-(4-bromo-2-fluorophenyl)-3-(furan-2-yl)propane-1,3-dione
CID 82966938
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 159234722
1-(4-chlorophenyl)-2-[[4-ethyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1306026
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
CID 16513843
N-(4-bromophenyl)-2-[(4-ethyl-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8708066
3-[5-[(4-cyano-2-fluorophenyl)methylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]propanamide
CID 43046121
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole
CID 47115164
N'-[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
CID 18159501
N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 1289679

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-1-(furan-2-yl)propan-1-one?
The IUPAC name of 3-[5-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-1-(furan-2-yl)propan-1-one (CID 158627813) is 3-[5-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-1-(furan-2-yl)propan-1-one.
What is the SMILES notation for 3-[5-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-1-(furan-2-yl)propan-1-one?
The canonical SMILES for 3-[5-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-1-(furan-2-yl)propan-1-one is CCn1c(CCC(=O)c2ccco2)nnc1SCC(=O)Cc1ccc(Br)cc1F.
What is the InChIKey of 3-[5-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-1-(furan-2-yl)propan-1-one?
The InChIKey is HYUSXPNXSZBURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN3O3S/c1-2-25-19(8-7-17(27)18-4-3-9-28-18)23-24-20(25)29-12-15(26)10-13-5-6-14(21)11-16(13)22/h3-6,9,11H,2,7-8,10,12H2,1H3.
What are the key properties of 3-[5-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-1-(furan-2-yl)propan-1-one?
3-[5-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-1-(furan-2-yl)propan-1-one has a molecular weight of 480.36 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(4-bromo-2-fluorophenyl)-2-oxopropyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-1-(furan-2-yl)propan-1-one is sourced from PubChem (CID 158627813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).