methyl 7-(3-aminophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C13H11N5O2 — CID 103200375

IUPACmethyl 7-(3-aminophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2nccc(-c3cccc(N)c3)n2n1
InChIInChI=1S/C13H11N5O2/c1-20-12(19)11-16-13-15-6-5-10(18(13)17-11)8-3-2-4-9(14)7-8/h2-7H,14H2,1H3
InChIKeyWMHPCEMZLSYFKG-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.16
Rot. Bonds2

About methyl 7-(3-aminophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

methyl 7-(3-aminophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 103200375) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is methyl 7-(3-aminophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3-aminophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID103200375
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Namemethyl 7-(3-aminophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2nccc(-c3cccc(N)c3)n2n1
InChIInChI=1S/C13H11N5O2/c1-20-12(19)11-16-13-15-6-5-10(18(13)17-11)8-3-2-4-9(14)7-8/h2-7H,14H2,1H3
InChIKeyWMHPCEMZLSYFKG-UHFFFAOYSA-N
XLogP1.16
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 7-(3-bromo-4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 103200418
methyl 7-(4-ethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 103200385
7-(3,4-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 103200368
methyl 5-(3-aminophenyl)-1-methylpyrrole-2-carboxylate
CID 117222705
[(2S)-1-methoxy-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 40815135
methyl 2-(3-aminophenyl)-1,3-oxazole-4-carboxylate
CID 16731543
methyl 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzoate
CID 82556512
methyl 4-aminopyridine-2-carboxylate
CID 3759117
N-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 47143299
7-(furan-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 103200320
2-[7-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid
CID 103201076
1-[7-(3-aminophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-ethenylsulfanylprop-2-en-1-one
CID 143204417

Frequently Asked Questions

What is the IUPAC name of methyl 7-(3-aminophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 7-(3-aminophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 103200375) is methyl 7-(3-aminophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 7-(3-aminophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 7-(3-aminophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1nc2nccc(-c3cccc(N)c3)n2n1.
What is the InChIKey of methyl 7-(3-aminophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is WMHPCEMZLSYFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-20-12(19)11-16-13-15-6-5-10(18(13)17-11)8-3-2-4-9(14)7-8/h2-7H,14H2,1H3.
What are the key properties of methyl 7-(3-aminophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
methyl 7-(3-aminophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 269.26 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3-aminophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 103200375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).