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

C14H8Cl2F3N5O4S — CID 22226819

IUPAC6-[5-(3,5-dichloro-4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid
SMILESCOc1c(Cl)cc(-c2nc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)O)nn2)cc1Cl
InChIInChI=1S/C14H8Cl2F3N5O4S/c1-28-11-7(15)4-6(5-8(11)16)12-20-13(14(17,18)19)23-24(12)9-2-3-10(22-21-9)29(25,26)27/h2-5H,1H3,(H,25,26,27)
InChIKeyRQFCHJVCVMGQEZ-UHFFFAOYSA-N
MW470.22 g/mol
LogP3.31
Rot. Bonds4

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

6-[5-(3,5-dichloro-4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid (PubChem CID 22226819) has the molecular formula C14H8Cl2F3N5O4S and a molecular weight of 470.22 g/mol. Its IUPAC name is 6-[5-(3,5-dichloro-4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid.

Molecular Properties

Compound Name6-[5-(3,5-dichloro-4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid
PubChem CID22226819
Molecular FormulaC14H8Cl2F3N5O4S
Molecular Weight470.22 g/mol
Exact Mass468.96
IUPAC Name6-[5-(3,5-dichloro-4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid
SMILESCOc1c(Cl)cc(-c2nc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)O)nn2)cc1Cl
InChIInChI=1S/C14H8Cl2F3N5O4S/c1-28-11-7(15)4-6(5-8(11)16)12-20-13(14(17,18)19)23-24(12)9-2-3-10(22-21-9)29(25,26)27/h2-5H,1H3,(H,25,26,27)
InChIKeyRQFCHJVCVMGQEZ-UHFFFAOYSA-N
XLogP3.31
TPSA120.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.22
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3,5-dichloro-4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid?
The IUPAC name of 6-[5-(3,5-dichloro-4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid (CID 22226819) is 6-[5-(3,5-dichloro-4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid.
What is the SMILES notation for 6-[5-(3,5-dichloro-4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid?
The canonical SMILES for 6-[5-(3,5-dichloro-4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid is COc1c(Cl)cc(-c2nc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)O)nn2)cc1Cl.
What is the InChIKey of 6-[5-(3,5-dichloro-4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid?
The InChIKey is RQFCHJVCVMGQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2F3N5O4S/c1-28-11-7(15)4-6(5-8(11)16)12-20-13(14(17,18)19)23-24(12)9-2-3-10(22-21-9)29(25,26)27/h2-5H,1H3,(H,25,26,27).
What are the key properties of 6-[5-(3,5-dichloro-4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid?
6-[5-(3,5-dichloro-4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid has a molecular weight of 470.22 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3,5-dichloro-4-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridazine-3-sulfonic acid is sourced from PubChem (CID 22226819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).