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

C14H13N5O2 — CID 654302

IUPACmethyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIInChI=1S/C14H13N5O2/c1-9-7-12(19-14(17-9)15-8-16-19)18-11-5-3-10(4-6-11)13(20)21-2/h3-8,18H,1-2H3
InChIKeyBJOTXKWWFYCUHA-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.96
Rot. Bonds3

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

methyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate (PubChem CID 654302) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is methyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
PubChem CID654302
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Namemethyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(C)nc3ncnn23)cc1
InChIInChI=1S/C14H13N5O2/c1-9-7-12(19-14(17-9)15-8-16-19)18-11-5-3-10(4-6-11)13(20)21-2/h3-8,18H,1-2H3
InChIKeyBJOTXKWWFYCUHA-UHFFFAOYSA-N
XLogP1.96
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate?
The IUPAC name of methyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate (CID 654302) is methyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate is COC(=O)c1ccc(Nc2cc(C)nc3ncnn23)cc1.
What is the InChIKey of methyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate?
The InChIKey is BJOTXKWWFYCUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-9-7-12(19-14(17-9)15-8-16-19)18-11-5-3-10(4-6-11)13(20)21-2/h3-8,18H,1-2H3.
What are the key properties of methyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate?
methyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate has a molecular weight of 283.29 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzoate is sourced from PubChem (CID 654302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).