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

C21H16F3N5O4S — CID 54140813

IUPAC[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(-n4cncn4)cc3C(F)(F)F)cnn2C)cc1
InChIInChI=1S/C21H16F3N5O4S/c1-13-3-6-15(7-4-13)34(31,32)33-20-17(10-26-28(20)2)19(30)16-8-5-14(29-12-25-11-27-29)9-18(16)21(22,23)24/h3-12H,1-2H3
InChIKeyOAYRRZRSJFVVPL-UHFFFAOYSA-N
MW491.45 g/mol
LogP3.33
Rot. Bonds6

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

[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate (PubChem CID 54140813) has the molecular formula C21H16F3N5O4S and a molecular weight of 491.45 g/mol. Its IUPAC name is [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate
PubChem CID54140813
Molecular FormulaC21H16F3N5O4S
Molecular Weight491.45 g/mol
Exact Mass491.09
IUPAC Name[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(-n4cncn4)cc3C(F)(F)F)cnn2C)cc1
InChIInChI=1S/C21H16F3N5O4S/c1-13-3-6-15(7-4-13)34(31,32)33-20-17(10-26-28(20)2)19(30)16-8-5-14(29-12-25-11-27-29)9-18(16)21(22,23)24/h3-12H,1-2H3
InChIKeyOAYRRZRSJFVVPL-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-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate (CID 54140813) is [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(-n4cncn4)cc3C(F)(F)F)cnn2C)cc1.
What is the InChIKey of [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate?
The InChIKey is OAYRRZRSJFVVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O4S/c1-13-3-6-15(7-4-13)34(31,32)33-20-17(10-26-28(20)2)19(30)16-8-5-14(29-12-25-11-27-29)9-18(16)21(22,23)24/h3-12H,1-2H3.
What are the key properties of [1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate?
[1-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate 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-methyl-4-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)benzoyl]pyrazol-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54140813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).