2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide

C15H9F5N4O2 — CID 46271459

IUPAC2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide
SMILESCc1nn(CC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(=O)c2cccn12
InChIInChI=1S/C15H9F5N4O2/c1-6-22-24(15(26)7-3-2-4-23(6)7)5-8(25)21-14-12(19)10(17)9(16)11(18)13(14)20/h2-4H,5H2,1H3,(H,21,25)
InChIKeyUGTMDZUXADELRC-UHFFFAOYSA-N
MW372.25 g/mol
LogP2.14
Rot. Bonds3

About 2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide

2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide (PubChem CID 46271459) has the molecular formula C15H9F5N4O2 and a molecular weight of 372.25 g/mol. Its IUPAC name is 2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide.

Molecular Properties

Compound Name2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide
PubChem CID46271459
Molecular FormulaC15H9F5N4O2
Molecular Weight372.25 g/mol
Exact Mass372.06
IUPAC Name2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide
SMILESCc1nn(CC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(=O)c2cccn12
InChIInChI=1S/C15H9F5N4O2/c1-6-22-24(15(26)7-3-2-4-23(6)7)5-8(25)21-14-12(19)10(17)9(16)11(18)13(14)20/h2-4H,5H2,1H3,(H,21,25)
InChIKeyUGTMDZUXADELRC-UHFFFAOYSA-N
XLogP2.14
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide?
The IUPAC name of 2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide (CID 46271459) is 2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide.
What is the SMILES notation for 2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide?
The canonical SMILES for 2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide is Cc1nn(CC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(=O)c2cccn12.
What is the InChIKey of 2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide?
The InChIKey is UGTMDZUXADELRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5N4O2/c1-6-22-24(15(26)7-3-2-4-23(6)7)5-8(25)21-14-12(19)10(17)9(16)11(18)13(14)20/h2-4H,5H2,1H3,(H,21,25).
What are the key properties of 2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide?
2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide has a molecular weight of 372.25 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(2,3,4,5,6-pentafluorophenyl)acetamide is sourced from PubChem (CID 46271459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).