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

C12H20N4O4S — CID 9387463

IUPACethyl 2-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCC(=O)NCCOC)n1C
InChIInChI=1S/C12H20N4O4S/c1-4-20-11(18)7-9-14-15-12(16(9)2)21-8-10(17)13-5-6-19-3/h4-8H2,1-3H3,(H,13,17)
InChIKeyNIXMCMZBUQRLDC-UHFFFAOYSA-N
MW316.38 g/mol
LogP-0.22
Rot. Bonds9

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

ethyl 2-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate (PubChem CID 9387463) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 2-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
PubChem CID9387463
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Nameethyl 2-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nnc(SCC(=O)NCCOC)n1C
InChIInChI=1S/C12H20N4O4S/c1-4-20-11(18)7-9-14-15-12(16(9)2)21-8-10(17)13-5-6-19-3/h4-8H2,1-3H3,(H,13,17)
InChIKeyNIXMCMZBUQRLDC-UHFFFAOYSA-N
XLogP-0.22
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate (CID 9387463) is ethyl 2-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nnc(SCC(=O)NCCOC)n1C.
What is the InChIKey of ethyl 2-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
The InChIKey is NIXMCMZBUQRLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-4-20-11(18)7-9-14-15-12(16(9)2)21-8-10(17)13-5-6-19-3/h4-8H2,1-3H3,(H,13,17).
What are the key properties of ethyl 2-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate?
ethyl 2-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate has a molecular weight of 316.38 g/mol, XLogP of -0.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 9387463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).