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

C10H13N7O3S — CID 20894983

IUPACmethyl 2-[[1-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCNc1nc(OC)nc(-n2cnc(SCC(=O)OC)n2)n1
InChIInChI=1S/C10H13N7O3S/c1-11-7-13-8(15-9(14-7)20-3)17-5-12-10(16-17)21-4-6(18)19-2/h5H,4H2,1-3H3,(H,11,13,14,15)
InChIKeyZIRJYUCBIXQMBY-UHFFFAOYSA-N
MW311.33 g/mol
LogP-0.23
Rot. Bonds6

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

methyl 2-[[1-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 20894983) has the molecular formula C10H13N7O3S and a molecular weight of 311.33 g/mol. Its IUPAC name is methyl 2-[[1-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID20894983
Molecular FormulaC10H13N7O3S
Molecular Weight311.33 g/mol
Exact Mass311.08
IUPAC Namemethyl 2-[[1-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCNc1nc(OC)nc(-n2cnc(SCC(=O)OC)n2)n1
InChIInChI=1S/C10H13N7O3S/c1-11-7-13-8(15-9(14-7)20-3)17-5-12-10(16-17)21-4-6(18)19-2/h5H,4H2,1-3H3,(H,11,13,14,15)
InChIKeyZIRJYUCBIXQMBY-UHFFFAOYSA-N
XLogP-0.23
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.33
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[[1-[4-methoxy-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
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-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32802389
2-[[1-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 20894991
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
methyl 2-[[4-(methylamino)-6-propoxy-1,3,5-triazin-2-yl]sulfanyl]acetate
CID 80886259
4-tert-butylsulfanyl-6-methoxy-N-methyl-1,3,5-triazin-2-amine
CID 80888350
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-[[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-(7H-purin-2-ylsulfanyl)acetate
CID 67767931
methyl 2-(4,5-dimethoxypyrimidin-2-yl)sulfanylacetate
CID 1476335

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[1-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 20894983) is methyl 2-[[1-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[1-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[1-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CNc1nc(OC)nc(-n2cnc(SCC(=O)OC)n2)n1.
What is the InChIKey of methyl 2-[[1-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is ZIRJYUCBIXQMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7O3S/c1-11-7-13-8(15-9(14-7)20-3)17-5-12-10(16-17)21-4-6(18)19-2/h5H,4H2,1-3H3,(H,11,13,14,15).
What are the key properties of methyl 2-[[1-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[1-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 311.33 g/mol, XLogP of -0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 20894983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).