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

C16H16N4O3 — CID 42976309

IUPAC2-(4-methoxyphenyl)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOc1ccc(CCOC(=O)c2nc3nccc(C)n3n2)cc1
InChIInChI=1S/C16H16N4O3/c1-11-7-9-17-16-18-14(19-20(11)16)15(21)23-10-8-12-3-5-13(22-2)6-4-12/h3-7,9H,8,10H2,1-2H3
InChIKeyJBZYYMUMFAAHCS-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.84
Rot. Bonds5

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

2-(4-methoxyphenyl)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 42976309) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name2-(4-methoxyphenyl)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID42976309
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name2-(4-methoxyphenyl)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOc1ccc(CCOC(=O)c2nc3nccc(C)n3n2)cc1
InChIInChI=1S/C16H16N4O3/c1-11-7-9-17-16-18-14(19-20(11)16)15(21)23-10-8-12-3-5-13(22-2)6-4-12/h3-7,9H,8,10H2,1-2H3
InChIKeyJBZYYMUMFAAHCS-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 18201367
cyanomethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 29169569
(4-propoxyphenyl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 26197496
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9408054
[(2S)-1-methoxy-1-oxopropan-2-yl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 40815135
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8661797
N-(4-methoxyphenyl)-7-methyl-N-[(4-propan-2-ylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 39911394
(5-acetyl-2-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8661814
N-[2-(4-chlorophenyl)ethyl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 26516337
methyl 2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]acetate
CID 43409090
ethyl 5-(4-methoxyphenyl)-3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate
CID 25491110
(2,4-dimethylphenyl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 26905046

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of 2-(4-methoxyphenyl)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 42976309) is 2-(4-methoxyphenyl)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for 2-(4-methoxyphenyl)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for 2-(4-methoxyphenyl)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COc1ccc(CCOC(=O)c2nc3nccc(C)n3n2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is JBZYYMUMFAAHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-11-7-9-17-16-18-14(19-20(11)16)15(21)23-10-8-12-3-5-13(22-2)6-4-12/h3-7,9H,8,10H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
2-(4-methoxyphenyl)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)ethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 42976309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).