ethyl 7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate

C9H10N4O2 — CID 63355803

IUPACethyl 7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1nnc2cc(C)ncn12
InChIInChI=1S/C9H10N4O2/c1-3-15-9(14)8-12-11-7-4-6(2)10-5-13(7)8/h4-5H,3H2,1-2H3
InChIKeyHXRVADCJFMKTOQ-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.61
Rot. Bonds2

About ethyl 7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate

ethyl 7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate (PubChem CID 63355803) has the molecular formula C9H10N4O2 and a molecular weight of 206.20 g/mol. Its IUPAC name is ethyl 7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate
PubChem CID63355803
Molecular FormulaC9H10N4O2
Molecular Weight206.20 g/mol
Exact Mass206.08
IUPAC Nameethyl 7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1nnc2cc(C)ncn12
InChIInChI=1S/C9H10N4O2/c1-3-15-9(14)8-12-11-7-4-6(2)10-5-13(7)8/h4-5H,3H2,1-2H3
InChIKeyHXRVADCJFMKTOQ-UHFFFAOYSA-N
XLogP0.61
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate (CID 63355803) is ethyl 7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate is CCOC(=O)c1nnc2cc(C)ncn12.
What is the InChIKey of ethyl 7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate?
The InChIKey is HXRVADCJFMKTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2/c1-3-15-9(14)8-12-11-7-4-6(2)10-5-13(7)8/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate?
ethyl 7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate has a molecular weight of 206.20 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-[1,2,4]triazolo[4,3-c]pyrimidine-3-carboxylate is sourced from PubChem (CID 63355803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).