2-oxo-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide

C18H13N5O2S — CID 121036549

IUPAC2-oxo-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
SMILESCC(=O)C(=O)Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1
InChIInChI=1S/C18H13N5O2S/c1-11(24)18(25)19-13-5-2-4-12(10-13)14-7-8-16-20-21-17(23(16)22-14)15-6-3-9-26-15/h2-10H,1H3,(H,19,25)
InChIKeyYVRQVMUYXRLIHN-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.05
Rot. Bonds4

About 2-oxo-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide

2-oxo-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide (PubChem CID 121036549) has the molecular formula C18H13N5O2S and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-oxo-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-oxo-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
PubChem CID121036549
Molecular FormulaC18H13N5O2S
Molecular Weight363.40 g/mol
Exact Mass363.08
IUPAC Name2-oxo-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
SMILESCC(=O)C(=O)Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1
InChIInChI=1S/C18H13N5O2S/c1-11(24)18(25)19-13-5-2-4-12(10-13)14-7-8-16-20-21-17(23(16)22-14)15-6-3-9-26-15/h2-10H,1H3,(H,19,25)
InChIKeyYVRQVMUYXRLIHN-UHFFFAOYSA-N
XLogP3.05
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 121036572
2-propyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pentanamide
CID 8608320
1-acetyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]piperidine-4-carboxamide
CID 121036578
2-thiophen-2-yl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 16872868
2-chloro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16872852
2-phenyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide
CID 16872894
N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide
CID 16872897
N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide
CID 16872898
2-(3,4-dimethylphenoxy)-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
CID 43971689
2-phenothiazin-10-yl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
CID 16872907
1-chloro-3-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]propan-2-ol
CID 168640126
2,4,6-trimethyl-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 16873565

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?
The IUPAC name of 2-oxo-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide (CID 121036549) is 2-oxo-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide.
What is the SMILES notation for 2-oxo-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?
The canonical SMILES for 2-oxo-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide is CC(=O)C(=O)Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1.
What is the InChIKey of 2-oxo-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?
The InChIKey is YVRQVMUYXRLIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2S/c1-11(24)18(25)19-13-5-2-4-12(10-13)14-7-8-16-20-21-17(23(16)22-14)15-6-3-9-26-15/h2-10H,1H3,(H,19,25).
What are the key properties of 2-oxo-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide?
2-oxo-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide has a molecular weight of 363.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide is sourced from PubChem (CID 121036549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).