2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone

C23H21N3O2S2 — CID 2296077

IUPAC2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
SMILESCc1ccc(OCc2nnc(SCC(=O)c3cccs3)n2-c2ccccc2)cc1C
InChIInChI=1S/C23H21N3O2S2/c1-16-10-11-19(13-17(16)2)28-14-22-24-25-23(26(22)18-7-4-3-5-8-18)30-15-20(27)21-9-6-12-29-21/h3-13H,14-15H2,1-2H3
InChIKeyNJBJOPPKYFQSOH-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.50
Rot. Bonds8

About 2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone

2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone (PubChem CID 2296077) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
PubChem CID2296077
Molecular FormulaC23H21N3O2S2
Molecular Weight435.57 g/mol
Exact Mass435.11
IUPAC Name2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
SMILESCc1ccc(OCc2nnc(SCC(=O)c3cccs3)n2-c2ccccc2)cc1C
InChIInChI=1S/C23H21N3O2S2/c1-16-10-11-19(13-17(16)2)28-14-22-24-25-23(26(22)18-7-4-3-5-8-18)30-15-20(27)21-9-6-12-29-21/h3-13H,14-15H2,1-2H3
InChIKeyNJBJOPPKYFQSOH-UHFFFAOYSA-N
XLogP5.50
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone (CID 2296077) is 2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone is Cc1ccc(OCc2nnc(SCC(=O)c3cccs3)n2-c2ccccc2)cc1C.
What is the InChIKey of 2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone?
The InChIKey is NJBJOPPKYFQSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-16-10-11-19(13-17(16)2)28-14-22-24-25-23(26(22)18-7-4-3-5-8-18)30-15-20(27)21-9-6-12-29-21/h3-13H,14-15H2,1-2H3.
What are the key properties of 2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone?
2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone has a molecular weight of 435.57 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 2296077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).