1-[4-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone

C19H21N3O4S — CID 51222913

IUPAC1-[4-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
SMILESCCn1c(SCC(O)COc2ccc(C(C)=O)cc2)nnc1-c1ccco1
InChIInChI=1S/C19H21N3O4S/c1-3-22-18(17-5-4-10-25-17)20-21-19(22)27-12-15(24)11-26-16-8-6-14(7-9-16)13(2)23/h4-10,15,24H,3,11-12H2,1-2H3
InChIKeyHTOYUQNIEIZMPG-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.29
Rot. Bonds9

About 1-[4-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone

1-[4-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone (PubChem CID 51222913) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-[4-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
PubChem CID51222913
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name1-[4-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
SMILESCCn1c(SCC(O)COc2ccc(C(C)=O)cc2)nnc1-c1ccco1
InChIInChI=1S/C19H21N3O4S/c1-3-22-18(17-5-4-10-25-17)20-21-19(22)27-12-15(24)11-26-16-8-6-14(7-9-16)13(2)23/h4-10,15,24H,3,11-12H2,1-2H3
InChIKeyHTOYUQNIEIZMPG-UHFFFAOYSA-N
XLogP3.29
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone with MolForge

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Related Compounds

1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol
CID 86908288
1-[4-[3-[[5-[4-(diethylamino)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone
CID 55409940
1-(4-fluorophenoxy)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 18130337
N-(4-acetylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1155205
1-(3,4-dimethoxyphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7265876
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359450
N-(4-acetamidophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071854
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4821918
(2R)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
CID 9466806
(2S)-3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
CID 9466805
9H-fluoren-9-yl 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359452
ethyl 4-[(2R)-3-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-2-hydroxypropoxy]benzoate
CID 30035813

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone (CID 51222913) is 1-[4-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone is CCn1c(SCC(O)COc2ccc(C(C)=O)cc2)nnc1-c1ccco1.
What is the InChIKey of 1-[4-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone?
The InChIKey is HTOYUQNIEIZMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-3-22-18(17-5-4-10-25-17)20-21-19(22)27-12-15(24)11-26-16-8-6-14(7-9-16)13(2)23/h4-10,15,24H,3,11-12H2,1-2H3.
What are the key properties of 1-[4-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone?
1-[4-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone has a molecular weight of 387.46 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]ethanone is sourced from PubChem (CID 51222913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).