6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid

C15H12F3N5O5S — CID 22226860

IUPAC6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid
SMILESCOc1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)O)nn2)cc1OC
InChIInChI=1S/C15H12F3N5O5S/c1-27-9-4-3-8(7-10(9)28-2)13-19-14(15(16,17)18)22-23(13)11-5-6-12(21-20-11)29(24,25)26/h3-7H,1-2H3,(H,24,25,26)
InChIKeyKHEZQTVOKUWWMO-UHFFFAOYSA-N
MW431.35 g/mol
LogP2.01
Rot. Bonds5

About 6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid

6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid (PubChem CID 22226860) has the molecular formula C15H12F3N5O5S and a molecular weight of 431.35 g/mol. Its IUPAC name is 6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid.

Molecular Properties

Compound Name6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid
PubChem CID22226860
Molecular FormulaC15H12F3N5O5S
Molecular Weight431.35 g/mol
Exact Mass431.05
IUPAC Name6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid
SMILESCOc1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)O)nn2)cc1OC
InChIInChI=1S/C15H12F3N5O5S/c1-27-9-4-3-8(7-10(9)28-2)13-19-14(15(16,17)18)22-23(13)11-5-6-12(21-20-11)29(24,25)26/h3-7H,1-2H3,(H,24,25,26)
InChIKeyKHEZQTVOKUWWMO-UHFFFAOYSA-N
XLogP2.01
TPSA129.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid?
The IUPAC name of 6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid (CID 22226860) is 6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid.
What is the SMILES notation for 6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid?
The canonical SMILES for 6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid is COc1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)O)nn2)cc1OC.
What is the InChIKey of 6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid?
The InChIKey is KHEZQTVOKUWWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O5S/c1-27-9-4-3-8(7-10(9)28-2)13-19-14(15(16,17)18)22-23(13)11-5-6-12(21-20-11)29(24,25)26/h3-7H,1-2H3,(H,24,25,26).
What are the key properties of 6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid?
6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid has a molecular weight of 431.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3,4-dimethoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid is sourced from PubChem (CID 22226860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).