propyl 4-[5-(4-sulfamoylphenyl)triazol-1-yl]benzoate

C18H18N4O4S — CID 11326630

IUPACpropyl 4-[5-(4-sulfamoylphenyl)triazol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(-n2nncc2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C18H18N4O4S/c1-2-11-26-18(23)14-3-7-15(8-4-14)22-17(12-20-21-22)13-5-9-16(10-6-13)27(19,24)25/h3-10,12H,2,11H2,1H3,(H2,19,24,25)
InChIKeyUKOIPWCRUDQNHO-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.15
Rot. Bonds6

About propyl 4-[5-(4-sulfamoylphenyl)triazol-1-yl]benzoate

propyl 4-[5-(4-sulfamoylphenyl)triazol-1-yl]benzoate (PubChem CID 11326630) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is propyl 4-[5-(4-sulfamoylphenyl)triazol-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 4-[5-(4-sulfamoylphenyl)triazol-1-yl]benzoate
PubChem CID11326630
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Namepropyl 4-[5-(4-sulfamoylphenyl)triazol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(-n2nncc2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C18H18N4O4S/c1-2-11-26-18(23)14-3-7-15(8-4-14)22-17(12-20-21-22)13-5-9-16(10-6-13)27(19,24)25/h3-10,12H,2,11H2,1H3,(H2,19,24,25)
InChIKeyUKOIPWCRUDQNHO-UHFFFAOYSA-N
XLogP2.15
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propyl 4-[[4-[5-(4-fluorophenyl)triazol-1-yl]benzoyl]amino]benzoate
CID 16652359
4-[5-(4-chlorophenyl)triazol-1-yl]benzenesulfonamide
CID 2308529
butyl 4-sulfamoylbenzoate
CID 23274639
propyl 4-ethylsulfonylbenzoate
CID 142374823
[2-[4-[5-(4-chlorophenyl)triazol-1-yl]phenyl]-2-oxoethyl] 4-bromobenzoate
CID 51136217
4-[5-(hydroxymethyl)triazol-1-yl]benzenesulfonamide
CID 82198350
propyl 4-[5-ethyl-4-(hydroxymethyl)triazol-1-yl]benzoate
CID 82195625
methyl 4-(4-sulfamoylphenyl)benzoate
CID 122194771
ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 158834534
propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928
propyl 4-bromo-3-sulfamoylbenzoate
CID 60768976
2-[ethyl(propan-2-yl)amino]ethyl 4-sulfamoylbenzoate
CID 25061352

Frequently Asked Questions

What is the IUPAC name of propyl 4-[5-(4-sulfamoylphenyl)triazol-1-yl]benzoate?
The IUPAC name of propyl 4-[5-(4-sulfamoylphenyl)triazol-1-yl]benzoate (CID 11326630) is propyl 4-[5-(4-sulfamoylphenyl)triazol-1-yl]benzoate.
What is the SMILES notation for propyl 4-[5-(4-sulfamoylphenyl)triazol-1-yl]benzoate?
The canonical SMILES for propyl 4-[5-(4-sulfamoylphenyl)triazol-1-yl]benzoate is CCCOC(=O)c1ccc(-n2nncc2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of propyl 4-[5-(4-sulfamoylphenyl)triazol-1-yl]benzoate?
The InChIKey is UKOIPWCRUDQNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-2-11-26-18(23)14-3-7-15(8-4-14)22-17(12-20-21-22)13-5-9-16(10-6-13)27(19,24)25/h3-10,12H,2,11H2,1H3,(H2,19,24,25).
What are the key properties of propyl 4-[5-(4-sulfamoylphenyl)triazol-1-yl]benzoate?
propyl 4-[5-(4-sulfamoylphenyl)triazol-1-yl]benzoate has a molecular weight of 386.43 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[5-(4-sulfamoylphenyl)triazol-1-yl]benzoate is sourced from PubChem (CID 11326630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).