[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C18H16N6O3 — CID 46403173

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)cnc2ncnn12
InChIInChI=1S/C18H16N6O3/c1-2-15-14(9-20-18-21-11-22-24(15)18)17(26)27-10-16(25)23-13-5-3-12(4-6-13)7-8-19/h3-6,9,11H,2,7,10H2,1H3,(H,23,25)
InChIKeyKQFUJGFHEWMWPO-UHFFFAOYSA-N
MW364.37 g/mol
LogP1.55
Rot. Bonds6

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 46403173) has the molecular formula C18H16N6O3 and a molecular weight of 364.37 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID46403173
Molecular FormulaC18H16N6O3
Molecular Weight364.37 g/mol
Exact Mass364.13
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)cnc2ncnn12
InChIInChI=1S/C18H16N6O3/c1-2-15-14(9-20-18-21-11-22-24(15)18)17(26)27-10-16(25)23-13-5-3-12(4-6-13)7-8-19/h3-6,9,11H,2,7,10H2,1H3,(H,23,25)
InChIKeyKQFUJGFHEWMWPO-UHFFFAOYSA-N
XLogP1.55
TPSA122.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 43065193
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 43065153
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 43065131
[2-(4-methylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 55737549
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 7604448
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8872463
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 8954822
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7604295
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7630502
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 8860626
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8870123
[2-(3,5-dimethylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 55737608

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 46403173) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCc1c(C(=O)OCC(=O)Nc2ccc(CC#N)cc2)cnc2ncnn12.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is KQFUJGFHEWMWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3/c1-2-15-14(9-20-18-21-11-22-24(15)18)17(26)27-10-16(25)23-13-5-3-12(4-6-13)7-8-19/h3-6,9,11H,2,7,10H2,1H3,(H,23,25).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 364.37 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46403173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).