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

C16H16N4O3 — CID 26197496

IUPAC(4-propoxyphenyl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCCOc1ccc(OC(=O)c2nc3nccc(C)n3n2)cc1
InChIInChI=1S/C16H16N4O3/c1-3-10-22-12-4-6-13(7-5-12)23-15(21)14-18-16-17-9-8-11(2)20(16)19-14/h4-9H,3,10H2,1-2H3
InChIKeyAKGBONCZASOOFR-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.44
Rot. Bonds5

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

(4-propoxyphenyl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 26197496) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is (4-propoxyphenyl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name(4-propoxyphenyl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID26197496
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name(4-propoxyphenyl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCCOc1ccc(OC(=O)c2nc3nccc(C)n3n2)cc1
InChIInChI=1S/C16H16N4O3/c1-3-10-22-12-4-6-13(7-5-12)23-15(21)14-18-16-17-9-8-11(2)20(16)19-14/h4-9H,3,10H2,1-2H3
InChIKeyAKGBONCZASOOFR-UHFFFAOYSA-N
XLogP2.44
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 42976309
(2,4-dimethylphenyl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 26905046
N-methoxy-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 47143299
N,N-bis(2-methoxyethyl)-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 78840756
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8661797
methyl 2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]acetate
CID 43409090
7-methyl-N-[2-(methylamino)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide;dihydrochloride
CID 119504074
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8661828
7-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 115699548
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7918811
ethyl 5-(4-methoxyphenyl)-3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate
CID 25491110
[2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8661928

Frequently Asked Questions

What is the IUPAC name of (4-propoxyphenyl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of (4-propoxyphenyl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 26197496) is (4-propoxyphenyl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for (4-propoxyphenyl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for (4-propoxyphenyl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is CCCOc1ccc(OC(=O)c2nc3nccc(C)n3n2)cc1.
What is the InChIKey of (4-propoxyphenyl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is AKGBONCZASOOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-3-10-22-12-4-6-13(7-5-12)23-15(21)14-18-16-17-9-8-11(2)20(16)19-14/h4-9H,3,10H2,1-2H3.
What are the key properties of (4-propoxyphenyl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
(4-propoxyphenyl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 26197496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).