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

C10H11N5O2S — CID 645359

IUPACmethyl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2cnccn2)n1C
InChIInChI=1S/C10H11N5O2S/c1-15-9(7-5-11-3-4-12-7)13-14-10(15)18-6-8(16)17-2/h3-5H,6H2,1-2H3
InChIKeyAKGGDKPPZJHEMY-UHFFFAOYSA-N
MW265.30 g/mol
LogP0.54
Rot. Bonds4

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

methyl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 645359) has the molecular formula C10H11N5O2S and a molecular weight of 265.30 g/mol. Its IUPAC name is methyl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID645359
Molecular FormulaC10H11N5O2S
Molecular Weight265.30 g/mol
Exact Mass265.06
IUPAC Namemethyl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2cnccn2)n1C
InChIInChI=1S/C10H11N5O2S/c1-15-9(7-5-11-3-4-12-7)13-14-10(15)18-6-8(16)17-2/h3-5H,6H2,1-2H3
InChIKeyAKGGDKPPZJHEMY-UHFFFAOYSA-N
XLogP0.54
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 645359) is methyl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is COC(=O)CSc1nnc(-c2cnccn2)n1C.
What is the InChIKey of methyl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is AKGGDKPPZJHEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2S/c1-15-9(7-5-11-3-4-12-7)13-14-10(15)18-6-8(16)17-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate?
methyl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 265.30 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 645359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).