1-[2-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone

C20H21N3O3S — CID 112784866

IUPAC1-[2-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
SMILESC=CCn1c(SCCOc2ccccc2C(C)=O)nnc1-c1ccoc1C
InChIInChI=1S/C20H21N3O3S/c1-4-10-23-19(17-9-11-25-15(17)3)21-22-20(23)27-13-12-26-18-8-6-5-7-16(18)14(2)24/h4-9,11H,1,10,12-13H2,2-3H3
InChIKeyWNOTXPCLXICOGT-UHFFFAOYSA-N
MW383.47 g/mol
LogP4.41
Rot. Bonds9

About 1-[2-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone

1-[2-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone (PubChem CID 112784866) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-[2-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
PubChem CID112784866
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name1-[2-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
SMILESC=CCn1c(SCCOc2ccccc2C(C)=O)nnc1-c1ccoc1C
InChIInChI=1S/C20H21N3O3S/c1-4-10-23-19(17-9-11-25-15(17)3)21-22-20(23)27-13-12-26-18-8-6-5-7-16(18)14(2)24/h4-9,11H,1,10,12-13H2,2-3H3
InChIKeyWNOTXPCLXICOGT-UHFFFAOYSA-N
XLogP4.41
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]ethanone
CID 112784359
4-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzenesulfonamide
CID 34436299
1-[2-[2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 17441799
3-(2-fluorophenyl)-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 112784411
N-(4-methoxyphenyl)-3-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 60529331
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31119771
1-[2-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 112782619
3-[2-(3,5-dimethylpyrazol-1-yl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 56785084
3-[3-(1,3-benzodioxol-5-yloxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 60593231
2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19726203
methyl 2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17263504
ethyl (2R)-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 97225861

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone (CID 112784866) is 1-[2-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone is C=CCn1c(SCCOc2ccccc2C(C)=O)nnc1-c1ccoc1C.
What is the InChIKey of 1-[2-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?
The InChIKey is WNOTXPCLXICOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-4-10-23-19(17-9-11-25-15(17)3)21-22-20(23)27-13-12-26-18-8-6-5-7-16(18)14(2)24/h4-9,11H,1,10,12-13H2,2-3H3.
What are the key properties of 1-[2-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?
1-[2-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone has a molecular weight of 383.47 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 112784866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).