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

C19H14N6O3 — CID 7532180

IUPAC3-methyl-4-nitro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
SMILESCc1cc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H14N6O3/c1-12-9-14(5-7-17(12)25(27)28)19(26)21-15-4-2-3-13(10-15)16-6-8-18-22-20-11-24(18)23-16/h2-11H,1H3,(H,21,26)
InChIKeyJRGOGZJIIJJASF-UHFFFAOYSA-N
MW374.36 g/mol
LogP3.26
Rot. Bonds4

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

3-methyl-4-nitro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (PubChem CID 7532180) has the molecular formula C19H14N6O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
PubChem CID7532180
Molecular FormulaC19H14N6O3
Molecular Weight374.36 g/mol
Exact Mass374.11
IUPAC Name3-methyl-4-nitro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
SMILESCc1cc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H14N6O3/c1-12-9-14(5-7-17(12)25(27)28)19(26)21-15-4-2-3-13(10-15)16-6-8-18-22-20-11-24(18)23-16/h2-11H,1H3,(H,21,26)
InChIKeyJRGOGZJIIJJASF-UHFFFAOYSA-N
XLogP3.26
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.26
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'}

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Related Compounds

4-chloro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 7532235
4-fluoro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 7532185
3-methyl-4-nitro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
CID 49035359
N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 121036246
3-cyano-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 121036202
4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-nitrobenzamide
CID 39035457
N-[3-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 40506233
1-methyl-3-phenyl-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyrazole-5-carboxamide
CID 121036280
2-bromo-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 7532195
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 1068351
N-[3-(dimethylamino)phenyl]-3-methyl-4-nitrobenzamide
CID 84577418
4-propyl-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]thiadiazole-5-carboxamide
CID 121036278

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The IUPAC name of 3-methyl-4-nitro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (CID 7532180) is 3-methyl-4-nitro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is Cc1cc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The InChIKey is JRGOGZJIIJJASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O3/c1-12-9-14(5-7-17(12)25(27)28)19(26)21-15-4-2-3-13(10-15)16-6-8-18-22-20-11-24(18)23-16/h2-11H,1H3,(H,21,26).
What are the key properties of 3-methyl-4-nitro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
3-methyl-4-nitro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide has a molecular weight of 374.36 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is sourced from PubChem (CID 7532180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).