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

C17H16ClN5O3 — CID 3952630

IUPAC[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCC(=O)NCCc3ccc(Cl)cc3)nn12
InChIInChI=1S/C17H16ClN5O3/c1-11-6-8-20-17-21-15(22-23(11)17)16(25)26-10-14(24)19-9-7-12-2-4-13(18)5-3-12/h2-6,8H,7,9-10H2,1H3,(H,19,24)
InChIKeyZAIZLLHIVUCWRX-UHFFFAOYSA-N
MW373.80 g/mol
LogP1.60
Rot. Bonds6

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

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 3952630) has the molecular formula C17H16ClN5O3 and a molecular weight of 373.80 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID3952630
Molecular FormulaC17H16ClN5O3
Molecular Weight373.80 g/mol
Exact Mass373.09
IUPAC Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1ccnc2nc(C(=O)OCC(=O)NCCc3ccc(Cl)cc3)nn12
InChIInChI=1S/C17H16ClN5O3/c1-11-6-8-20-17-21-15(22-23(11)17)16(25)26-10-14(24)19-9-7-12-2-4-13(18)5-3-12/h2-6,8H,7,9-10H2,1H3,(H,19,24)
InChIKeyZAIZLLHIVUCWRX-UHFFFAOYSA-N
XLogP1.60
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 3952630) is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1ccnc2nc(C(=O)OCC(=O)NCCc3ccc(Cl)cc3)nn12.
What is the InChIKey of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is ZAIZLLHIVUCWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3/c1-11-6-8-20-17-21-15(22-23(11)17)16(25)26-10-14(24)19-9-7-12-2-4-13(18)5-3-12/h2-6,8H,7,9-10H2,1H3,(H,19,24).
What are the key properties of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 373.80 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 3952630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).