ethyl 4,7-dimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate

C9H11N5O2 — CID 66499393

IUPACethyl 4,7-dimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nnc2nc(C)nn2c1C
InChIInChI=1S/C9H11N5O2/c1-4-16-8(15)7-5(2)14-9(12-11-7)10-6(3)13-14/h4H2,1-3H3
InChIKeyOWRVEOGEGUXHCK-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.31
Rot. Bonds2

About ethyl 4,7-dimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate

ethyl 4,7-dimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate (PubChem CID 66499393) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is ethyl 4,7-dimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,7-dimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate
PubChem CID66499393
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Nameethyl 4,7-dimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nnc2nc(C)nn2c1C
InChIInChI=1S/C9H11N5O2/c1-4-16-8(15)7-5(2)14-9(12-11-7)10-6(3)13-14/h4H2,1-3H3
InChIKeyOWRVEOGEGUXHCK-UHFFFAOYSA-N
XLogP0.31
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,7-dimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The IUPAC name of ethyl 4,7-dimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate (CID 66499393) is ethyl 4,7-dimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate.
What is the SMILES notation for ethyl 4,7-dimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The canonical SMILES for ethyl 4,7-dimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate is CCOC(=O)c1nnc2nc(C)nn2c1C.
What is the InChIKey of ethyl 4,7-dimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The InChIKey is OWRVEOGEGUXHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-4-16-8(15)7-5(2)14-9(12-11-7)10-6(3)13-14/h4H2,1-3H3.
What are the key properties of ethyl 4,7-dimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate?
ethyl 4,7-dimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate has a molecular weight of 221.22 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,7-dimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 66499393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).