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

C13H11N7O2 — CID 43839964

IUPACmethyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2cnccn2)nc1-c1cnccn1
InChIInChI=1S/C13H11N7O2/c1-22-11(21)8-20-13(10-7-15-3-5-17-10)18-12(19-20)9-6-14-2-4-16-9/h2-7H,8H2,1H3
InChIKeyMSKDVLQQOOZSQD-UHFFFAOYSA-N
MW297.28 g/mol
LogP0.37
Rot. Bonds4

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

methyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate (PubChem CID 43839964) has the molecular formula C13H11N7O2 and a molecular weight of 297.28 g/mol. Its IUPAC name is methyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate
PubChem CID43839964
Molecular FormulaC13H11N7O2
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Namemethyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2cnccn2)nc1-c1cnccn1
InChIInChI=1S/C13H11N7O2/c1-22-11(21)8-20-13(10-7-15-3-5-17-10)18-12(19-20)9-6-14-2-4-16-9/h2-7H,8H2,1H3
InChIKeyMSKDVLQQOOZSQD-UHFFFAOYSA-N
XLogP0.37
TPSA108.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate?
The IUPAC name of methyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate (CID 43839964) is methyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate is COC(=O)Cn1nc(-c2cnccn2)nc1-c1cnccn1.
What is the InChIKey of methyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate?
The InChIKey is MSKDVLQQOOZSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N7O2/c1-22-11(21)8-20-13(10-7-15-3-5-17-10)18-12(19-20)9-6-14-2-4-16-9/h2-7H,8H2,1H3.
What are the key properties of methyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate?
methyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate has a molecular weight of 297.28 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 43839964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).