4-methyl-3,5-dinitro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide

C23H16N8O6S — CID 16873696

IUPAC4-methyl-3,5-dinitro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(-c3ccc4nnc(-c5cccnc5)n4n3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H16N8O6S/c1-14-20(30(32)33)11-18(12-21(14)31(34)35)38(36,37)28-17-6-4-15(5-7-17)19-8-9-22-25-26-23(29(22)27-19)16-3-2-10-24-13-16/h2-13,28H,1H3
InChIKeyNUQJQNMSCYKFPM-UHFFFAOYSA-N
MW532.50 g/mol
LogP3.78
Rot. Bonds7

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

4-methyl-3,5-dinitro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (PubChem CID 16873696) has the molecular formula C23H16N8O6S and a molecular weight of 532.50 g/mol. Its IUPAC name is 4-methyl-3,5-dinitro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-3,5-dinitro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
PubChem CID16873696
Molecular FormulaC23H16N8O6S
Molecular Weight532.50 g/mol
Exact Mass532.09
IUPAC Name4-methyl-3,5-dinitro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
SMILESCc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(-c3ccc4nnc(-c5cccnc5)n4n3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H16N8O6S/c1-14-20(30(32)33)11-18(12-21(14)31(34)35)38(36,37)28-17-6-4-15(5-7-17)19-8-9-22-25-26-23(29(22)27-19)16-3-2-10-24-13-16/h2-13,28H,1H3
InChIKeyNUQJQNMSCYKFPM-UHFFFAOYSA-N
XLogP3.78
TPSA188.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,5-dinitro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-3,5-dinitro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (CID 16873696) is 4-methyl-3,5-dinitro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-3,5-dinitro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-3,5-dinitro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(-c3ccc4nnc(-c5cccnc5)n4n3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3,5-dinitro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The InChIKey is NUQJQNMSCYKFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N8O6S/c1-14-20(30(32)33)11-18(12-21(14)31(34)35)38(36,37)28-17-6-4-15(5-7-17)19-8-9-22-25-26-23(29(22)27-19)16-3-2-10-24-13-16/h2-13,28H,1H3.
What are the key properties of 4-methyl-3,5-dinitro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
4-methyl-3,5-dinitro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide has a molecular weight of 532.50 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,5-dinitro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 16873696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).