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

C13H17N5O2S2 — CID 864533

IUPACmethyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CSc2nc(C)cc(C)n2)n1C
InChIInChI=1S/C13H17N5O2S2/c1-8-5-9(2)15-12(14-8)21-6-10-16-17-13(18(10)3)22-7-11(19)20-4/h5H,6-7H2,1-4H3
InChIKeyPDFJZXNIZFJSMS-UHFFFAOYSA-N
MW339.45 g/mol
LogP1.78
Rot. Bonds6

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

methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 864533) has the molecular formula C13H17N5O2S2 and a molecular weight of 339.45 g/mol. Its IUPAC name is methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID864533
Molecular FormulaC13H17N5O2S2
Molecular Weight339.45 g/mol
Exact Mass339.08
IUPAC Namemethyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CSc2nc(C)cc(C)n2)n1C
InChIInChI=1S/C13H17N5O2S2/c1-8-5-9(2)15-12(14-8)21-6-10-16-17-13(18(10)3)22-7-11(19)20-4/h5H,6-7H2,1-4H3
InChIKeyPDFJZXNIZFJSMS-UHFFFAOYSA-N
XLogP1.78
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 864533) is methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(CSc2nc(C)cc(C)n2)n1C.
What is the InChIKey of methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is PDFJZXNIZFJSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S2/c1-8-5-9(2)15-12(14-8)21-6-10-16-17-13(18(10)3)22-7-11(19)20-4/h5H,6-7H2,1-4H3.
What are the key properties of methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 339.45 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 864533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).