ethyl 4-[[2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C19H16Cl2N4O3S — CID 56641493

IUPACethyl 4-[[2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ncnn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H16Cl2N4O3S/c1-2-28-18(27)12-3-6-14(7-4-12)24-17(26)10-29-19-22-11-23-25(19)16-8-5-13(20)9-15(16)21/h3-9,11H,2,10H2,1H3,(H,24,26)
InChIKeyBJXXOCNQJMAWRX-UHFFFAOYSA-N
MW451.34 g/mol
LogP4.48
Rot. Bonds7

About ethyl 4-[[2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 56641493) has the molecular formula C19H16Cl2N4O3S and a molecular weight of 451.34 g/mol. Its IUPAC name is ethyl 4-[[2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID56641493
Molecular FormulaC19H16Cl2N4O3S
Molecular Weight451.34 g/mol
Exact Mass450.03
IUPAC Nameethyl 4-[[2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ncnn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H16Cl2N4O3S/c1-2-28-18(27)12-3-6-14(7-4-12)24-17(26)10-29-19-22-11-23-25(19)16-8-5-13(20)9-15(16)21/h3-9,11H,2,10H2,1H3,(H,24,26)
InChIKeyBJXXOCNQJMAWRX-UHFFFAOYSA-N
XLogP4.48
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 56641493) is ethyl 4-[[2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2ncnn2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of ethyl 4-[[2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is BJXXOCNQJMAWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O3S/c1-2-28-18(27)12-3-6-14(7-4-12)24-17(26)10-29-19-22-11-23-25(19)16-8-5-13(20)9-15(16)21/h3-9,11H,2,10H2,1H3,(H,24,26).
What are the key properties of ethyl 4-[[2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 451.34 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[2-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 56641493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).