N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-2-carboxamide

C17H16N6O2 — CID 121036374

IUPACN-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1nnc2ccc(-c3cccc(NC(=O)C4CCC(=O)N4)c3)nn12
InChIInChI=1S/C17H16N6O2/c1-10-20-21-15-7-5-13(22-23(10)15)11-3-2-4-12(9-11)18-17(25)14-6-8-16(24)19-14/h2-5,7,9,14H,6,8H2,1H3,(H,18,25)(H,19,24)
InChIKeyRXTXNHNASSZAHQ-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.32
Rot. Bonds3

About N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-2-carboxamide

N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 121036374) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID121036374
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC NameN-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1nnc2ccc(-c3cccc(NC(=O)C4CCC(=O)N4)c3)nn12
InChIInChI=1S/C17H16N6O2/c1-10-20-21-15-7-5-13(22-23(10)15)11-3-2-4-12(9-11)18-17(25)14-6-8-16(24)19-14/h2-5,7,9,14H,6,8H2,1H3,(H,18,25)(H,19,24)
InChIKeyRXTXNHNASSZAHQ-UHFFFAOYSA-N
XLogP1.32
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-2-carboxamide (CID 121036374) is N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-2-carboxamide is Cc1nnc2ccc(-c3cccc(NC(=O)C4CCC(=O)N4)c3)nn12.
What is the InChIKey of N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is RXTXNHNASSZAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-10-20-21-15-7-5-13(22-23(10)15)11-3-2-4-12(9-11)18-17(25)14-6-8-16(24)19-14/h2-5,7,9,14H,6,8H2,1H3,(H,18,25)(H,19,24).
What are the key properties of N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-2-carboxamide?
N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 336.36 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 121036374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).