ethyl [1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate

C8H8N4O2 — CID 79822922

IUPACethyl [1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1nnc2ccncn12
InChIInChI=1S/C8H8N4O2/c1-2-14-8(13)7-11-10-6-3-4-9-5-12(6)7/h3-5H,2H2,1H3
InChIKeyAHLRKGHZGPPDCM-UHFFFAOYSA-N
MW192.18 g/mol
LogP0.30
Rot. Bonds2

About ethyl [1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate

ethyl [1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate (PubChem CID 79822922) has the molecular formula C8H8N4O2 and a molecular weight of 192.18 g/mol. Its IUPAC name is ethyl [1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl [1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate
PubChem CID79822922
Molecular FormulaC8H8N4O2
Molecular Weight192.18 g/mol
Exact Mass192.06
IUPAC Nameethyl [1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1nnc2ccncn12
InChIInChI=1S/C8H8N4O2/c1-2-14-8(13)7-11-10-6-3-4-9-5-12(6)7/h3-5H,2H2,1H3
InChIKeyAHLRKGHZGPPDCM-UHFFFAOYSA-N
XLogP0.30
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl [1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate?
The IUPAC name of ethyl [1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate (CID 79822922) is ethyl [1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl [1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl [1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate is CCOC(=O)c1nnc2ccncn12.
What is the InChIKey of ethyl [1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate?
The InChIKey is AHLRKGHZGPPDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2/c1-2-14-8(13)7-11-10-6-3-4-9-5-12(6)7/h3-5H,2H2,1H3.
What are the key properties of ethyl [1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate?
ethyl [1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate has a molecular weight of 192.18 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate is sourced from PubChem (CID 79822922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).