[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate

C21H16F3N5O4S — CID 54111177

IUPAC[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate
SMILESCc1nn(C)c(OS(=O)(=O)c2ccccc2)c1C(=O)c1ccc(-n2cncn2)cc1C(F)(F)F
InChIInChI=1S/C21H16F3N5O4S/c1-13-18(20(28(2)27-13)33-34(31,32)15-6-4-3-5-7-15)19(30)16-9-8-14(29-12-25-11-26-29)10-17(16)21(22,23)24/h3-12H,1-2H3
InChIKeyNHERDROEQZLFAI-UHFFFAOYSA-N
MW491.45 g/mol
LogP3.33
Rot. Bonds6

About [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate

[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate (PubChem CID 54111177) has the molecular formula C21H16F3N5O4S and a molecular weight of 491.45 g/mol. Its IUPAC name is [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate.

Molecular Properties

Compound Name[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate
PubChem CID54111177
Molecular FormulaC21H16F3N5O4S
Molecular Weight491.45 g/mol
Exact Mass491.09
IUPAC Name[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate
SMILESCc1nn(C)c(OS(=O)(=O)c2ccccc2)c1C(=O)c1ccc(-n2cncn2)cc1C(F)(F)F
InChIInChI=1S/C21H16F3N5O4S/c1-13-18(20(28(2)27-13)33-34(31,32)15-6-4-3-5-7-15)19(30)16-9-8-14(29-12-25-11-26-29)10-17(16)21(22,23)24/h3-12H,1-2H3
InChIKeyNHERDROEQZLFAI-UHFFFAOYSA-N
XLogP3.33
TPSA108.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 53.33
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 [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate?
The IUPAC name of [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate (CID 54111177) is [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate.
What is the SMILES notation for [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate?
The canonical SMILES for [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate is Cc1nn(C)c(OS(=O)(=O)c2ccccc2)c1C(=O)c1ccc(-n2cncn2)cc1C(F)(F)F.
What is the InChIKey of [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate?
The InChIKey is NHERDROEQZLFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O4S/c1-13-18(20(28(2)27-13)33-34(31,32)15-6-4-3-5-7-15)19(30)16-9-8-14(29-12-25-11-26-29)10-17(16)21(22,23)24/h3-12H,1-2H3.
What are the key properties of [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate?
[1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate has a molecular weight of 491.45 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] benzenesulfonate is sourced from PubChem (CID 54111177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).