ethyl 4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate

C14H12ClN5O2 — CID 59014091

IUPACethyl 4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(Cl)nc3ncnn23)cc1
InChIInChI=1S/C14H12ClN5O2/c1-2-22-13(21)9-3-5-10(6-4-9)18-12-7-11(15)19-14-16-8-17-20(12)14/h3-8,18H,2H2,1H3
InChIKeyGPACFQYBFJDSRO-UHFFFAOYSA-N
MW317.74 g/mol
LogP2.70
Rot. Bonds4

About ethyl 4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate

ethyl 4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate (PubChem CID 59014091) has the molecular formula C14H12ClN5O2 and a molecular weight of 317.74 g/mol. Its IUPAC name is ethyl 4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
PubChem CID59014091
Molecular FormulaC14H12ClN5O2
Molecular Weight317.74 g/mol
Exact Mass317.07
IUPAC Nameethyl 4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cc(Cl)nc3ncnn23)cc1
InChIInChI=1S/C14H12ClN5O2/c1-2-22-13(21)9-3-5-10(6-4-9)18-12-7-11(15)19-14-16-8-17-20(12)14/h3-8,18H,2H2,1H3
InChIKeyGPACFQYBFJDSRO-UHFFFAOYSA-N
XLogP2.70
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-chloro-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
CID 14850356
ethyl 3-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanoate
CID 102918711
ethyl 1-(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrazole-4-carboxylate
CID 102919264
ethyl 4-[(5-methyltetrazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
CID 4144728
N-(4-ethoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 743051
ethyl 4-[[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]carbamoylamino]benzoate
CID 46380063
1-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-3-methoxypropan-2-ol
CID 102918881
5-chloro-N-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918776
5-chloro-N-(2-chloro-5-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 107637055
5-chloro-N-(2,2-dimethylpropyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918505
5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 741597
5-chloro-N-(3-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 102918268

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate (CID 59014091) is ethyl 4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2cc(Cl)nc3ncnn23)cc1.
What is the InChIKey of ethyl 4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate?
The InChIKey is GPACFQYBFJDSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2/c1-2-22-13(21)9-3-5-10(6-4-9)18-12-7-11(15)19-14-16-8-17-20(12)14/h3-8,18H,2H2,1H3.
What are the key properties of ethyl 4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate?
ethyl 4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate has a molecular weight of 317.74 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate is sourced from PubChem (CID 59014091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).