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

C14H13N7O2 — CID 43839965

IUPACethyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2cnccn2)nc1-c1cnccn1
InChIInChI=1S/C14H13N7O2/c1-2-23-12(22)9-21-14(11-8-16-4-6-18-11)19-13(20-21)10-7-15-3-5-17-10/h3-8H,2,9H2,1H3
InChIKeyGUAOTDLHSPDRQD-UHFFFAOYSA-N
MW311.31 g/mol
LogP0.76
Rot. Bonds5

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

ethyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate (PubChem CID 43839965) has the molecular formula C14H13N7O2 and a molecular weight of 311.31 g/mol. Its IUPAC name is ethyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate
PubChem CID43839965
Molecular FormulaC14H13N7O2
Molecular Weight311.31 g/mol
Exact Mass311.11
IUPAC Nameethyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2cnccn2)nc1-c1cnccn1
InChIInChI=1S/C14H13N7O2/c1-2-23-12(22)9-21-14(11-8-16-4-6-18-11)19-13(20-21)10-7-15-3-5-17-10/h3-8H,2,9H2,1H3
InChIKeyGUAOTDLHSPDRQD-UHFFFAOYSA-N
XLogP0.76
TPSA108.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-4-[(5-methylpyrazin-2-yl)methyl]morpholine
CID 72141674
(2R)-4-(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)-2-propan-2-ylmorpholine
CID 171359709
8-Acetyl-3-(2-pyrazinyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrimidin-6-yl acetate
CID 12143093
1-Acetyl-3,5-dipyrazinyl-1,2,4-triazole
CID 20285816
Ethyl 2-[5-(5-piperazin-1-ylpyrazin-2-yl)tetrazol-2-yl]acetate
CID 58539736
2-[5-(Diethoxymethyl)-1-methyl-1h-1,2,4-triazol-3-yl]pyrazine
CID 58764078
2-Methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde
CID 58764292
Methyl 2-(5-pyrazin-2-yltetrazol-1-yl)acetate
CID 86163737
Ethyl {5-[5-(piperazin-1-yl)pyrazin-2-yl]-2H-tetrazol-2-yl}acetate Hydrochloride
CID 86659967
2-Methyl-5-pyrazin-2-yl-2h-[1,2,4]triazole-3-carbaldehyde dihydrochloride monohydrate
CID 131726170
2-Methyl-5-pyrazin-2-yl-1,2,4-triazole-3-carbaldehyde;dihydrochloride
CID 140104218
Ethyl 5-methyl-1-(pyrazin-2-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 156138083

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate (CID 43839965) is ethyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate is CCOC(=O)Cn1nc(-c2cnccn2)nc1-c1cnccn1.
What is the InChIKey of ethyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate?
The InChIKey is GUAOTDLHSPDRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O2/c1-2-23-12(22)9-21-14(11-8-16-4-6-18-11)19-13(20-21)10-7-15-3-5-17-10/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate?
ethyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate has a molecular weight of 311.31 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-di(pyrazin-2-yl)-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 43839965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).