ethyl 2-[[4-(1,3-dioxoisoindol-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C15H14N4O4S — CID 66573849

IUPACethyl 2-[[4-(1,3-dioxoisoindol-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(C)n1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14N4O4S/c1-3-23-12(20)8-24-15-17-16-9(2)18(15)19-13(21)10-6-4-5-7-11(10)14(19)22/h4-7H,3,8H2,1-2H3
InChIKeyDICHADFZJVFDEX-UHFFFAOYSA-N
MW346.37 g/mol
LogP1.17
Rot. Bonds5

About ethyl 2-[[4-(1,3-dioxoisoindol-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[4-(1,3-dioxoisoindol-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 66573849) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is ethyl 2-[[4-(1,3-dioxoisoindol-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(1,3-dioxoisoindol-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID66573849
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC Nameethyl 2-[[4-(1,3-dioxoisoindol-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(C)n1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14N4O4S/c1-3-23-12(20)8-24-15-17-16-9(2)18(15)19-13(21)10-6-4-5-7-11(10)14(19)22/h4-7H,3,8H2,1-2H3
InChIKeyDICHADFZJVFDEX-UHFFFAOYSA-N
XLogP1.17
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(1,3-dioxoisoindol-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-(1,3-dioxoisoindol-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 66573849) is ethyl 2-[[4-(1,3-dioxoisoindol-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(1,3-dioxoisoindol-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-(1,3-dioxoisoindol-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(C)n1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-[[4-(1,3-dioxoisoindol-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is DICHADFZJVFDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S/c1-3-23-12(20)8-24-15-17-16-9(2)18(15)19-13(21)10-6-4-5-7-11(10)14(19)22/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2-[[4-(1,3-dioxoisoindol-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[4-(1,3-dioxoisoindol-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 346.37 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(1,3-dioxoisoindol-2-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 66573849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).