2-[[4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]carbamoyl]benzenesulfonic acid

C24H27N5O5S — CID 21032553

IUPAC2-[[4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]carbamoyl]benzenesulfonic acid
SMILESCC(C)(C)c1cc2nc(CCCOc3ccc(NC(=O)c4ccccc4S(=O)(=O)O)cc3)nn2[nH]1
InChIInChI=1S/C24H27N5O5S/c1-24(2,3)20-15-22-26-21(28-29(22)27-20)9-6-14-34-17-12-10-16(11-13-17)25-23(30)18-7-4-5-8-19(18)35(31,32)33/h4-5,7-8,10-13,15,27H,6,9,14H2,1-3H3,(H,25,30)(H,31,32,33)
InChIKeyJHCSNBJVNRJSFC-UHFFFAOYSA-N
MW497.58 g/mol
LogP3.87
Rot. Bonds8

About 2-[[4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]carbamoyl]benzenesulfonic acid

2-[[4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]carbamoyl]benzenesulfonic acid (PubChem CID 21032553) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is 2-[[4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]carbamoyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]carbamoyl]benzenesulfonic acid
PubChem CID21032553
Molecular FormulaC24H27N5O5S
Molecular Weight497.58 g/mol
Exact Mass497.17
IUPAC Name2-[[4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]carbamoyl]benzenesulfonic acid
SMILESCC(C)(C)c1cc2nc(CCCOc3ccc(NC(=O)c4ccccc4S(=O)(=O)O)cc3)nn2[nH]1
InChIInChI=1S/C24H27N5O5S/c1-24(2,3)20-15-22-26-21(28-29(22)27-20)9-6-14-34-17-12-10-16(11-13-17)25-23(30)18-7-4-5-8-19(18)35(31,32)33/h4-5,7-8,10-13,15,27H,6,9,14H2,1-3H3,(H,25,30)(H,31,32,33)
InChIKeyJHCSNBJVNRJSFC-UHFFFAOYSA-N
XLogP3.87
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[[3-butyl-5-(2-hydroxyethoxy)-1-methylpyrazol-4-yl]methyl]phenyl]carbamoyl]benzenesulfonic acid
CID 10096964
N-(4-butoxyphenyl)-2-[[2-[(4-butoxyphenyl)carbamoyl]phenyl]disulfanyl]benzamide
CID 15165551
N-(4-butoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 19628186
2-butoxy-N-(4-propoxyphenyl)benzamide
CID 4943156
2-[(4-decoxyphenyl)carbamoyl]benzoic acid
CID 51001456
2-methoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130159
3-[4-[3-[6-tert-butyl-7-[[4-cyano-1-(2,5-disulfophenyl)-3-methylpyrazol-5-yl]diazenyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]propoxy]anilino]-3-oxopropanoic acid
CID 135626076
2-iodo-N-(4-propoxyphenyl)benzamide
CID 4942969
2-pentoxy-N-(4-propoxyphenyl)benzamide
CID 4946753
N-(4-butoxyphenyl)-2-propan-2-yloxybenzamide
CID 17045605
2-butoxy-N-[4-[[4-[(2-butoxybenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 4941899
2-[[4-[(4-methylphenyl)diazenyl]phenyl]carbamoyl]benzenesulfonic acid
CID 4144466

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]carbamoyl]benzenesulfonic acid?
The IUPAC name of 2-[[4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]carbamoyl]benzenesulfonic acid (CID 21032553) is 2-[[4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]carbamoyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]carbamoyl]benzenesulfonic acid?
The canonical SMILES for 2-[[4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]carbamoyl]benzenesulfonic acid is CC(C)(C)c1cc2nc(CCCOc3ccc(NC(=O)c4ccccc4S(=O)(=O)O)cc3)nn2[nH]1.
What is the InChIKey of 2-[[4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]carbamoyl]benzenesulfonic acid?
The InChIKey is JHCSNBJVNRJSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S/c1-24(2,3)20-15-22-26-21(28-29(22)27-20)9-6-14-34-17-12-10-16(11-13-17)25-23(30)18-7-4-5-8-19(18)35(31,32)33/h4-5,7-8,10-13,15,27H,6,9,14H2,1-3H3,(H,25,30)(H,31,32,33).
What are the key properties of 2-[[4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]carbamoyl]benzenesulfonic acid?
2-[[4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]carbamoyl]benzenesulfonic acid has a molecular weight of 497.58 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]carbamoyl]benzenesulfonic acid is sourced from PubChem (CID 21032553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).