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

C20H16N6O3 — CID 7532387

IUPAC4-methyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16N6O3/c1-12-3-4-15(11-18(12)26(28)29)20(27)21-16-7-5-14(6-8-16)17-9-10-19-23-22-13(2)25(19)24-17/h3-11H,1-2H3,(H,21,27)
InChIKeyDGHDPGRYIZKTDA-UHFFFAOYSA-N
MW388.39 g/mol
LogP3.57
Rot. Bonds4

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

4-methyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-nitrobenzamide (PubChem CID 7532387) has the molecular formula C20H16N6O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is 4-methyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-nitrobenzamide
PubChem CID7532387
Molecular FormulaC20H16N6O3
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC Name4-methyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16N6O3/c1-12-3-4-15(11-18(12)26(28)29)20(27)21-16-7-5-14(6-8-16)17-9-10-19-23-22-13(2)25(19)24-17/h3-11H,1-2H3,(H,21,27)
InChIKeyDGHDPGRYIZKTDA-UHFFFAOYSA-N
XLogP3.57
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 7532390
4-chloro-3-nitro-N-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16873229
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
1-methyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-6-oxopyridazine-3-carboxamide
CID 121036797
4-nitro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 121036912
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate
CID 3019588
4-fluoro-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 7532465
N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pentanamide
CID 7532341
N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]quinoline-2-carboxamide
CID 7532386

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-nitrobenzamide (CID 7532387) is 4-methyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-nitrobenzamide is Cc1ccc(C(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-nitrobenzamide?
The InChIKey is DGHDPGRYIZKTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O3/c1-12-3-4-15(11-18(12)26(28)29)20(27)21-16-7-5-14(6-8-16)17-9-10-19-23-22-13(2)25(19)24-17/h3-11H,1-2H3,(H,21,27).
What are the key properties of 4-methyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-nitrobenzamide?
4-methyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-nitrobenzamide has a molecular weight of 388.39 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 7532387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).