ethyl 7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate

C9H9ClN4O2 — CID 19989216

IUPACethyl 7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(Cl)n2nc(C)nc2n1
InChIInChI=1S/C9H9ClN4O2/c1-3-16-8(15)6-4-7(10)14-9(12-6)11-5(2)13-14/h4H,3H2,1-2H3
InChIKeyTYWNJEXIGHLRBZ-UHFFFAOYSA-N
MW240.65 g/mol
LogP1.26
Rot. Bonds2

About ethyl 7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate

ethyl 7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 19989216) has the molecular formula C9H9ClN4O2 and a molecular weight of 240.65 g/mol. Its IUPAC name is ethyl 7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID19989216
Molecular FormulaC9H9ClN4O2
Molecular Weight240.65 g/mol
Exact Mass240.04
IUPAC Nameethyl 7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(Cl)n2nc(C)nc2n1
InChIInChI=1S/C9H9ClN4O2/c1-3-16-8(15)6-4-7(10)14-9(12-6)11-5(2)13-14/h4H,3H2,1-2H3
InChIKeyTYWNJEXIGHLRBZ-UHFFFAOYSA-N
XLogP1.26
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.65
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate (CID 19989216) is ethyl 7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate is CCOC(=O)c1cc(Cl)n2nc(C)nc2n1.
What is the InChIKey of ethyl 7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is TYWNJEXIGHLRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O2/c1-3-16-8(15)6-4-7(10)14-9(12-6)11-5(2)13-14/h4H,3H2,1-2H3.
What are the key properties of ethyl 7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate?
ethyl 7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 240.65 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 19989216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).