ethyl 2-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C15H13ClN4O2 — CID 17079437

IUPACethyl 2-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cn2nc(-c3ccc(Cl)cc3)nc2nc1C
InChIInChI=1S/C15H13ClN4O2/c1-3-22-14(21)12-8-20-15(17-9(12)2)18-13(19-20)10-4-6-11(16)7-5-10/h4-8H,3H2,1-2H3
InChIKeyGLSMNYFCXQHCMJ-UHFFFAOYSA-N
MW316.75 g/mol
LogP2.93
Rot. Bonds3

About ethyl 2-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 2-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 17079437) has the molecular formula C15H13ClN4O2 and a molecular weight of 316.75 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID17079437
Molecular FormulaC15H13ClN4O2
Molecular Weight316.75 g/mol
Exact Mass316.07
IUPAC Nameethyl 2-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cn2nc(-c3ccc(Cl)cc3)nc2nc1C
InChIInChI=1S/C15H13ClN4O2/c1-3-22-14(21)12-8-20-15(17-9(12)2)18-13(19-20)10-4-6-11(16)7-5-10/h4-8H,3H2,1-2H3
InChIKeyGLSMNYFCXQHCMJ-UHFFFAOYSA-N
XLogP2.93
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-(4-chlorophenyl)-5-cyano-2-methylpyridine-3-carboxylate
CID 123633376
ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate
CID 102972636
ethyl 6-(4-chlorophenyl)-2-ethylpyridine-3-carboxylate
CID 116532919
ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate
CID 22831657
ethyl 3-(4-chlorophenyl)-2,5-dimethylimidazole-4-carboxylate
CID 164852991
ethyl 2-(4-chlorophenyl)-7-methylimidazo[1,2-a]imidazole-6-carboxylate
CID 103097484
ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate
CID 131866480
ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate
CID 69282792
diethyl 2-(4-chlorophenyl)-4,6-dimethylpyridine-3,5-dicarboxylate
CID 122366670
ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 82169020
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 17079437) is ethyl 2-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cn2nc(-c3ccc(Cl)cc3)nc2nc1C.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is GLSMNYFCXQHCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2/c1-3-22-14(21)12-8-20-15(17-9(12)2)18-13(19-20)10-4-6-11(16)7-5-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 2-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 316.75 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 17079437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).