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

C8H9N7O2S — CID 80886617

IUPACmethyl 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(N)nc(-n2cncn2)n1
InChIInChI=1S/C8H9N7O2S/c1-17-5(16)2-18-8-13-6(9)12-7(14-8)15-4-10-3-11-15/h3-4H,2H2,1H3,(H2,9,12,13,14)
InChIKeyOPSICKIKBDWGCP-UHFFFAOYSA-N
MW267.27 g/mol
LogP-0.70
Rot. Bonds4

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

methyl 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetate (PubChem CID 80886617) has the molecular formula C8H9N7O2S and a molecular weight of 267.27 g/mol. Its IUPAC name is methyl 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetate
PubChem CID80886617
Molecular FormulaC8H9N7O2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC Namemethyl 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(N)nc(-n2cncn2)n1
InChIInChI=1S/C8H9N7O2S/c1-17-5(16)2-18-8-13-6(9)12-7(14-8)15-4-10-3-11-15/h3-4H,2H2,1H3,(H2,9,12,13,14)
InChIKeyOPSICKIKBDWGCP-UHFFFAOYSA-N
XLogP-0.70
TPSA121.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Launch Full Analysis

Related Compounds

4-propylsulfanyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80886795
methyl 3-[[4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]propanoate
CID 80923175
methyl 3-[(4-amino-6-pyrazol-1-yl-1,3,5-triazin-2-yl)sulfanyl]propanoate
CID 80886072
methyl 2-(2,6-diaminopyrimidin-4-yl)sulfanylacetate
CID 80885528
2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]ethyl carbamate
CID 83215607
1-[4-[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
CID 80751563
1-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]-3-methoxypropan-2-ol
CID 80835940
methyl 2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetate
CID 37192190
3-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide
CID 80814266
methyl 2-(2-amino-6-methylpyrimidin-4-yl)sulfanylacetate
CID 742811
4-propoxy-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80853858
methyl 2-[[1-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32802389

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetate (CID 80886617) is methyl 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetate is COC(=O)CSc1nc(N)nc(-n2cncn2)n1.
What is the InChIKey of methyl 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetate?
The InChIKey is OPSICKIKBDWGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N7O2S/c1-17-5(16)2-18-8-13-6(9)12-7(14-8)15-4-10-3-11-15/h3-4H,2H2,1H3,(H2,9,12,13,14).
What are the key properties of methyl 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetate?
methyl 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetate has a molecular weight of 267.27 g/mol, XLogP of -0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-amino-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 80886617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).