[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate

C20H14F3N5O4S — CID 56996252

IUPAC[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate
SMILESCn1ncc(C(=O)c2ccc(-n3cncn3)cc2C(F)(F)F)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H14F3N5O4S/c1-27-19(32-33(30,31)14-5-3-2-4-6-14)16(10-25-27)18(29)15-8-7-13(28-12-24-11-26-28)9-17(15)20(21,22)23/h2-12H,1H3
InChIKeyFFXFYRATXMMLEH-UHFFFAOYSA-N
MW477.42 g/mol
LogP3.02
Rot. Bonds6

About [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate

[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate (PubChem CID 56996252) has the molecular formula C20H14F3N5O4S and a molecular weight of 477.42 g/mol. Its IUPAC name is [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate.

Molecular Properties

Compound Name[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate
PubChem CID56996252
Molecular FormulaC20H14F3N5O4S
Molecular Weight477.42 g/mol
Exact Mass477.07
IUPAC Name[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate
SMILESCn1ncc(C(=O)c2ccc(-n3cncn3)cc2C(F)(F)F)c1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H14F3N5O4S/c1-27-19(32-33(30,31)14-5-3-2-4-6-14)16(10-25-27)18(29)15-8-7-13(28-12-24-11-26-28)9-17(15)20(21,22)23/h2-12H,1H3
InChIKeyFFXFYRATXMMLEH-UHFFFAOYSA-N
XLogP3.02
TPSA108.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate?
The IUPAC name of [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate (CID 56996252) is [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate.
What is the SMILES notation for [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate?
The canonical SMILES for [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate is Cn1ncc(C(=O)c2ccc(-n3cncn3)cc2C(F)(F)F)c1OS(=O)(=O)c1ccccc1.
What is the InChIKey of [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate?
The InChIKey is FFXFYRATXMMLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O4S/c1-27-19(32-33(30,31)14-5-3-2-4-6-14)16(10-25-27)18(29)15-8-7-13(28-12-24-11-26-28)9-17(15)20(21,22)23/h2-12H,1H3.
What are the key properties of [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate?
[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate has a molecular weight of 477.42 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate is sourced from PubChem (CID 56996252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).