benzenesulfonate;3-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propyl-trimethylazanium

C36H35F3N8O3S — CID 73052080

IUPACbenzenesulfonate;3-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propyl-trimethylazanium
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NCCC[N+](C)(C)C)nc2c1-c1cccc(C(F)(F)F)c1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C30H30F3N8.C6H6O3S/c1-20-25(26-13-15-36-40(26)24-11-9-21(18-34)10-12-24)19-39-28(37-29(38-39)35-14-6-16-41(2,3)4)27(20)22-7-5-8-23(17-22)30(31,32)33;7-10(8,9)6-4-2-1-3-5-6/h5,7-13,15,17,19H,6,14,16H2,1-4H3,(H,35,38);1-5H,(H,7,8,9)/q+1;/p-1
InChIKeySYWPJSGTLKSSPN-UHFFFAOYSA-M
MW716.79 g/mol
LogP6.55
Rot. Bonds9

About benzenesulfonate;3-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propyl-trimethylazanium

benzenesulfonate;3-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propyl-trimethylazanium (PubChem CID 73052080) has the molecular formula C36H35F3N8O3S and a molecular weight of 716.79 g/mol. Its IUPAC name is benzenesulfonate;3-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propyl-trimethylazanium.

Molecular Properties

Compound Namebenzenesulfonate;3-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propyl-trimethylazanium
PubChem CID73052080
Molecular FormulaC36H35F3N8O3S
Molecular Weight716.79 g/mol
Exact Mass716.25
IUPAC Namebenzenesulfonate;3-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propyl-trimethylazanium
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NCCC[N+](C)(C)C)nc2c1-c1cccc(C(F)(F)F)c1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C30H30F3N8.C6H6O3S/c1-20-25(26-13-15-36-40(26)24-11-9-21(18-34)10-12-24)19-39-28(37-29(38-39)35-14-6-16-41(2,3)4)27(20)22-7-5-8-23(17-22)30(31,32)33;7-10(8,9)6-4-2-1-3-5-6/h5,7-13,15,17,19H,6,14,16H2,1-4H3,(H,35,38);1-5H,(H,7,8,9)/q+1;/p-1
InChIKeySYWPJSGTLKSSPN-UHFFFAOYSA-M
XLogP6.55
TPSA141.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.79
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;3-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propyl-trimethylazanium?
The IUPAC name of benzenesulfonate;3-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propyl-trimethylazanium (CID 73052080) is benzenesulfonate;3-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propyl-trimethylazanium.
What is the SMILES notation for benzenesulfonate;3-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propyl-trimethylazanium?
The canonical SMILES for benzenesulfonate;3-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propyl-trimethylazanium is Cc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NCCC[N+](C)(C)C)nc2c1-c1cccc(C(F)(F)F)c1.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;3-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propyl-trimethylazanium?
The InChIKey is SYWPJSGTLKSSPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30F3N8.C6H6O3S/c1-20-25(26-13-15-36-40(26)24-11-9-21(18-34)10-12-24)19-39-28(37-29(38-39)35-14-6-16-41(2,3)4)27(20)22-7-5-8-23(17-22)30(31,32)33;7-10(8,9)6-4-2-1-3-5-6/h5,7-13,15,17,19H,6,14,16H2,1-4H3,(H,35,38);1-5H,(H,7,8,9)/q+1;/p-1.
What are the key properties of benzenesulfonate;3-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propyl-trimethylazanium?
benzenesulfonate;3-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propyl-trimethylazanium has a molecular weight of 716.79 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;3-[[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]propyl-trimethylazanium is sourced from PubChem (CID 73052080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).