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

C12H18N8O2S — CID 32802418

IUPACethyl 2-[[1-[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCNc1nc(NC)nc(-n2cnc(SCC(=O)OCC)n2)n1
InChIInChI=1S/C12H18N8O2S/c1-4-14-10-16-9(13-3)17-11(18-10)20-7-15-12(19-20)23-6-8(21)22-5-2/h7H,4-6H2,1-3H3,(H2,13,14,16,17,18)
InChIKeyIWOJEKITLQOQSO-UHFFFAOYSA-N
MW338.40 g/mol
LogP0.58
Rot. Bonds8

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

ethyl 2-[[1-[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 32802418) has the molecular formula C12H18N8O2S and a molecular weight of 338.40 g/mol. Its IUPAC name is ethyl 2-[[1-[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID32802418
Molecular FormulaC12H18N8O2S
Molecular Weight338.40 g/mol
Exact Mass338.13
IUPAC Nameethyl 2-[[1-[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCNc1nc(NC)nc(-n2cnc(SCC(=O)OCC)n2)n1
InChIInChI=1S/C12H18N8O2S/c1-4-14-10-16-9(13-3)17-11(18-10)20-7-15-12(19-20)23-6-8(21)22-5-2/h7H,4-6H2,1-3H3,(H2,13,14,16,17,18)
InChIKeyIWOJEKITLQOQSO-UHFFFAOYSA-N
XLogP0.58
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.40
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Related Compounds

methyl 2-[[1-[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32802326
methyl 2-[[1-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 20894983
2-[[1-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 32802515
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
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-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 39841695
2-N,4-N-diethyl-6-[3-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine
CID 32802996
ethyl 2-[[1-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 20895443
ethyl 2-[[4-(cyanoamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
CID 655506
2-N,4-N-diethyl-6-[3-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-1-yl]-1,3,5-triazine-2,4-diamine
CID 32802897
methyl 2-[[1-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32802389
ethyl 2-[[4-(methylamino)-6-pyrazol-1-yl-1,3,5-triazin-2-yl]amino]acetate
CID 80789345

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[1-[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 32802418) is ethyl 2-[[1-[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[1-[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[1-[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCNc1nc(NC)nc(-n2cnc(SCC(=O)OCC)n2)n1.
What is the InChIKey of ethyl 2-[[1-[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is IWOJEKITLQOQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N8O2S/c1-4-14-10-16-9(13-3)17-11(18-10)20-7-15-12(19-20)23-6-8(21)22-5-2/h7H,4-6H2,1-3H3,(H2,13,14,16,17,18).
What are the key properties of ethyl 2-[[1-[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[1-[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 338.40 g/mol, XLogP of 0.58, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[4-(ethylamino)-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 32802418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).