2-[[4-(3-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone

C22H16ClN3O3S2 — CID 2342022

IUPAC2-[[4-(3-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
SMILESO=C(CSc1nnc(-c2cccs2)n1-c1cccc(Cl)c1)c1cccc2c1OCCO2
InChIInChI=1S/C22H16ClN3O3S2/c23-14-4-1-5-15(12-14)26-21(19-8-3-11-30-19)24-25-22(26)31-13-17(27)16-6-2-7-18-20(16)29-10-9-28-18/h1-8,11-12H,9-10,13H2
InChIKeyAADPSPMQYLGCHH-UHFFFAOYSA-N
MW469.98 g/mol
LogP5.40
Rot. Bonds6

About 2-[[4-(3-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone

2-[[4-(3-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone (PubChem CID 2342022) has the molecular formula C22H16ClN3O3S2 and a molecular weight of 469.98 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
PubChem CID2342022
Molecular FormulaC22H16ClN3O3S2
Molecular Weight469.98 g/mol
Exact Mass469.03
IUPAC Name2-[[4-(3-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
SMILESO=C(CSc1nnc(-c2cccs2)n1-c1cccc(Cl)c1)c1cccc2c1OCCO2
InChIInChI=1S/C22H16ClN3O3S2/c23-14-4-1-5-15(12-14)26-21(19-8-3-11-30-19)24-25-22(26)31-13-17(27)16-6-2-7-18-20(16)29-10-9-28-18/h1-8,11-12H,9-10,13H2
InChIKeyAADPSPMQYLGCHH-UHFFFAOYSA-N
XLogP5.40
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.98
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(3-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone?
The IUPAC name of 2-[[4-(3-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone (CID 2342022) is 2-[[4-(3-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone is O=C(CSc1nnc(-c2cccs2)n1-c1cccc(Cl)c1)c1cccc2c1OCCO2.
What is the InChIKey of 2-[[4-(3-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone?
The InChIKey is AADPSPMQYLGCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3S2/c23-14-4-1-5-15(12-14)26-21(19-8-3-11-30-19)24-25-22(26)31-13-17(27)16-6-2-7-18-20(16)29-10-9-28-18/h1-8,11-12H,9-10,13H2.
What are the key properties of 2-[[4-(3-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone?
2-[[4-(3-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone has a molecular weight of 469.98 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone is sourced from PubChem (CID 2342022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).