ethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)amino]benzoate

C16H17N5O2 — CID 974227

IUPACethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nnc3nc(C)cc(C)n23)cc1
InChIInChI=1S/C16H17N5O2/c1-4-23-14(22)12-5-7-13(8-6-12)18-16-20-19-15-17-10(2)9-11(3)21(15)16/h5-9H,4H2,1-3H3,(H,18,20)
InChIKeyVZCTWZVMWMLBBQ-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.66
Rot. Bonds4

About ethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)amino]benzoate

ethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)amino]benzoate (PubChem CID 974227) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is ethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)amino]benzoate
PubChem CID974227
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Nameethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nnc3nc(C)cc(C)n23)cc1
InChIInChI=1S/C16H17N5O2/c1-4-23-14(22)12-5-7-13(8-6-12)18-16-20-19-15-17-10(2)9-11(3)21(15)16/h5-9H,4H2,1-3H3,(H,18,20)
InChIKeyVZCTWZVMWMLBBQ-UHFFFAOYSA-N
XLogP2.66
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)amino]benzoate (CID 974227) is ethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2nnc3nc(C)cc(C)n23)cc1.
What is the InChIKey of ethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)amino]benzoate?
The InChIKey is VZCTWZVMWMLBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-4-23-14(22)12-5-7-13(8-6-12)18-16-20-19-15-17-10(2)9-11(3)21(15)16/h5-9H,4H2,1-3H3,(H,18,20).
What are the key properties of ethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)amino]benzoate?
ethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)amino]benzoate has a molecular weight of 311.35 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)amino]benzoate is sourced from PubChem (CID 974227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).