1-(2,5-dimethylthiophen-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C20H20FN3O2S2 — CID 7628502

IUPAC1-(2,5-dimethylthiophen-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1cc(C)sc1C
InChIInChI=1S/C20H20FN3O2S2/c1-4-9-24-19(11-26-16-7-5-15(21)6-8-16)22-23-20(24)27-12-18(25)17-10-13(2)28-14(17)3/h4-8,10H,1,9,11-12H2,2-3H3
InChIKeyLRNREHXQGGQCPP-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.84
Rot. Bonds9

About 1-(2,5-dimethylthiophen-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,5-dimethylthiophen-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 7628502) has the molecular formula C20H20FN3O2S2 and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-(2,5-dimethylthiophen-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylthiophen-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID7628502
Molecular FormulaC20H20FN3O2S2
Molecular Weight417.53 g/mol
Exact Mass417.10
IUPAC Name1-(2,5-dimethylthiophen-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1cc(C)sc1C
InChIInChI=1S/C20H20FN3O2S2/c1-4-9-24-19(11-26-16-7-5-15(21)6-8-16)22-23-20(24)27-12-18(25)17-10-13(2)28-14(17)3/h4-8,10H,1,9,11-12H2,2-3H3
InChIKeyLRNREHXQGGQCPP-UHFFFAOYSA-N
XLogP4.84
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethylthiophen-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 7628502) is 1-(2,5-dimethylthiophen-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethylthiophen-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethylthiophen-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1cc(C)sc1C.
What is the InChIKey of 1-(2,5-dimethylthiophen-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is LRNREHXQGGQCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S2/c1-4-9-24-19(11-26-16-7-5-15(21)6-8-16)22-23-20(24)27-12-18(25)17-10-13(2)28-14(17)3/h4-8,10H,1,9,11-12H2,2-3H3.
What are the key properties of 1-(2,5-dimethylthiophen-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,5-dimethylthiophen-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 417.53 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylthiophen-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 7628502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).