N-butyl-2-[2-(2-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

C18H20ClN5O2 — CID 50750565

IUPACN-butyl-2-[2-(2-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
SMILESCCCCNC(=O)Cn1c(C)cc(=O)n2nc(-c3ccccc3Cl)nc12
InChIInChI=1S/C18H20ClN5O2/c1-3-4-9-20-15(25)11-23-12(2)10-16(26)24-18(23)21-17(22-24)13-7-5-6-8-14(13)19/h5-8,10H,3-4,9,11H2,1-2H3,(H,20,25)
InChIKeyQUSFCEUJHMREMK-UHFFFAOYSA-N
MW373.84 g/mol
LogP2.44
Rot. Bonds6

About N-butyl-2-[2-(2-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

N-butyl-2-[2-(2-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (PubChem CID 50750565) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is N-butyl-2-[2-(2-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[2-(2-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
PubChem CID50750565
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC NameN-butyl-2-[2-(2-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
SMILESCCCCNC(=O)Cn1c(C)cc(=O)n2nc(-c3ccccc3Cl)nc12
InChIInChI=1S/C18H20ClN5O2/c1-3-4-9-20-15(25)11-23-12(2)10-16(26)24-18(23)21-17(22-24)13-7-5-6-8-14(13)19/h5-8,10H,3-4,9,11H2,1-2H3,(H,20,25)
InChIKeyQUSFCEUJHMREMK-UHFFFAOYSA-N
XLogP2.44
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[2-(2-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?
The IUPAC name of N-butyl-2-[2-(2-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (CID 50750565) is N-butyl-2-[2-(2-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-butyl-2-[2-(2-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-butyl-2-[2-(2-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is CCCCNC(=O)Cn1c(C)cc(=O)n2nc(-c3ccccc3Cl)nc12.
What is the InChIKey of N-butyl-2-[2-(2-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?
The InChIKey is QUSFCEUJHMREMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c1-3-4-9-20-15(25)11-23-12(2)10-16(26)24-18(23)21-17(22-24)13-7-5-6-8-14(13)19/h5-8,10H,3-4,9,11H2,1-2H3,(H,20,25).
What are the key properties of N-butyl-2-[2-(2-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?
N-butyl-2-[2-(2-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide has a molecular weight of 373.84 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[2-(2-chlorophenyl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 50750565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).