ethyl 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C12H15N5O2S2 — CID 2145076

IUPACethyl 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CSc2ncccn2)n1C
InChIInChI=1S/C12H15N5O2S2/c1-3-19-10(18)8-21-12-16-15-9(17(12)2)7-20-11-13-5-4-6-14-11/h4-6H,3,7-8H2,1-2H3
InChIKeyOXJALGPELAKCDM-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.55
Rot. Bonds7

About ethyl 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2145076) has the molecular formula C12H15N5O2S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is ethyl 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2145076
Molecular FormulaC12H15N5O2S2
Molecular Weight325.42 g/mol
Exact Mass325.07
IUPAC Nameethyl 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CSc2ncccn2)n1C
InChIInChI=1S/C12H15N5O2S2/c1-3-19-10(18)8-21-12-16-15-9(17(12)2)7-20-11-13-5-4-6-14-11/h4-6H,3,7-8H2,1-2H3
InChIKeyOXJALGPELAKCDM-UHFFFAOYSA-N
XLogP1.55
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2145076) is ethyl 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(CSc2ncccn2)n1C.
What is the InChIKey of ethyl 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is OXJALGPELAKCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S2/c1-3-19-10(18)8-21-12-16-15-9(17(12)2)7-20-11-13-5-4-6-14-11/h4-6H,3,7-8H2,1-2H3.
What are the key properties of ethyl 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 325.42 g/mol, XLogP of 1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2145076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).