ethyl 2-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C17H24N8O4S — CID 39841695

IUPACethyl 2-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1ncn(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)n1
InChIInChI=1S/C17H24N8O4S/c1-2-29-13(26)11-30-17-18-12-25(22-17)16-20-14(23-3-7-27-8-4-23)19-15(21-16)24-5-9-28-10-6-24/h12H,2-11H2,1H3
InChIKeyHCKMDOAKVXPVSX-UHFFFAOYSA-N
MW436.50 g/mol
LogP-0.22
Rot. Bonds7

About ethyl 2-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 39841695) has the molecular formula C17H24N8O4S and a molecular weight of 436.50 g/mol. Its IUPAC name is ethyl 2-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID39841695
Molecular FormulaC17H24N8O4S
Molecular Weight436.50 g/mol
Exact Mass436.16
IUPAC Nameethyl 2-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1ncn(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)n1
InChIInChI=1S/C17H24N8O4S/c1-2-29-13(26)11-30-17-18-12-25(22-17)16-20-14(23-3-7-27-8-4-23)19-15(21-16)24-5-9-28-10-6-24/h12H,2-11H2,1H3
InChIKeyHCKMDOAKVXPVSX-UHFFFAOYSA-N
XLogP-0.22
TPSA120.62 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze ethyl 2-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[1-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 20895441
methyl 2-[[1-[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32802381
ethyl 2-[[1-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 20895443
ethyl 2-[[2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]acetate
CID 2957582
ethyl 2-[[1-[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32802418
methyl 2-[[1-[4-(azepan-1-yl)-6-(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 39841679
ethyl 2-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)oxyacetate
CID 4089312
4-(3-benzylsulfanyl-1,2,4-triazol-1-yl)-N-methyl-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 32802287
ethyl 2-[(7-methyl-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetate
CID 101084273
methyl 2-[[1-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32802389
methyl 2-[[1-[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32802326
ethyl 4-methyl-2-morpholin-4-ylpyrimidine-5-carboxylate
CID 12662938

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 39841695) is ethyl 2-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1ncn(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)n1.
What is the InChIKey of ethyl 2-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is HCKMDOAKVXPVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N8O4S/c1-2-29-13(26)11-30-17-18-12-25(22-17)16-20-14(23-3-7-27-8-4-23)19-15(21-16)24-5-9-28-10-6-24/h12H,2-11H2,1H3.
What are the key properties of ethyl 2-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 436.50 g/mol, XLogP of -0.22, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 39841695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).