N-butyl-6-(4-chlorophenyl)-4-oxo-5H-triazolo[1,5-a]pyrazine-3-carboxamide

C16H16ClN5O2 — CID 91919237

IUPACN-butyl-6-(4-chlorophenyl)-4-oxo-5H-triazolo[1,5-a]pyrazine-3-carboxamide
SMILESCCCCNC(=O)c1nnn2cc(-c3ccc(Cl)cc3)[nH]c(=O)c12
InChIInChI=1S/C16H16ClN5O2/c1-2-3-8-18-15(23)13-14-16(24)19-12(9-22(14)21-20-13)10-4-6-11(17)7-5-10/h4-7,9H,2-3,8H2,1H3,(H,18,23)(H,19,24)
InChIKeyYYAMEENTWUJXSC-UHFFFAOYSA-N
MW345.79 g/mol
LogP2.27
Rot. Bonds5

About N-butyl-6-(4-chlorophenyl)-4-oxo-5H-triazolo[1,5-a]pyrazine-3-carboxamide

N-butyl-6-(4-chlorophenyl)-4-oxo-5H-triazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 91919237) has the molecular formula C16H16ClN5O2 and a molecular weight of 345.79 g/mol. Its IUPAC name is N-butyl-6-(4-chlorophenyl)-4-oxo-5H-triazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-6-(4-chlorophenyl)-4-oxo-5H-triazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID91919237
Molecular FormulaC16H16ClN5O2
Molecular Weight345.79 g/mol
Exact Mass345.10
IUPAC NameN-butyl-6-(4-chlorophenyl)-4-oxo-5H-triazolo[1,5-a]pyrazine-3-carboxamide
SMILESCCCCNC(=O)c1nnn2cc(-c3ccc(Cl)cc3)[nH]c(=O)c12
InChIInChI=1S/C16H16ClN5O2/c1-2-3-8-18-15(23)13-14-16(24)19-12(9-22(14)21-20-13)10-4-6-11(17)7-5-10/h4-7,9H,2-3,8H2,1H3,(H,18,23)(H,19,24)
InChIKeyYYAMEENTWUJXSC-UHFFFAOYSA-N
XLogP2.27
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-6-(4-chlorophenyl)-4-oxo-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of N-butyl-6-(4-chlorophenyl)-4-oxo-5H-triazolo[1,5-a]pyrazine-3-carboxamide (CID 91919237) is N-butyl-6-(4-chlorophenyl)-4-oxo-5H-triazolo[1,5-a]pyrazine-3-carboxamide.
What is the SMILES notation for N-butyl-6-(4-chlorophenyl)-4-oxo-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for N-butyl-6-(4-chlorophenyl)-4-oxo-5H-triazolo[1,5-a]pyrazine-3-carboxamide is CCCCNC(=O)c1nnn2cc(-c3ccc(Cl)cc3)[nH]c(=O)c12.
What is the InChIKey of N-butyl-6-(4-chlorophenyl)-4-oxo-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is YYAMEENTWUJXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2/c1-2-3-8-18-15(23)13-14-16(24)19-12(9-22(14)21-20-13)10-4-6-11(17)7-5-10/h4-7,9H,2-3,8H2,1H3,(H,18,23)(H,19,24).
What are the key properties of N-butyl-6-(4-chlorophenyl)-4-oxo-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
N-butyl-6-(4-chlorophenyl)-4-oxo-5H-triazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 345.79 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-(4-chlorophenyl)-4-oxo-5H-triazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 91919237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).