2-[[6-tert-butyl-3-(2-methyl-4-sulfophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid

C22H21N7O6S3 — CID 136621253

IUPAC2-[[6-tert-butyl-3-(2-methyl-4-sulfophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)ccc1-c1nnc2c(/N=N/c3nc4cc(S(=O)(=O)O)ccc4s3)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C22H21N7O6S3/c1-11-9-12(37(30,31)32)5-7-14(11)19-25-26-20-17(18(22(2,3)4)28-29(19)20)24-27-21-23-15-10-13(38(33,34)35)6-8-16(15)36-21/h5-10,28H,1-4H3,(H,30,31,32)(H,33,34,35)/b27-24+
InChIKeyLYVLEBJPXOYZLR-SOYKGTTHSA-N
MW575.65 g/mol
LogP4.85
Rot. Bonds5

About 2-[[6-tert-butyl-3-(2-methyl-4-sulfophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid

2-[[6-tert-butyl-3-(2-methyl-4-sulfophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid (PubChem CID 136621253) has the molecular formula C22H21N7O6S3 and a molecular weight of 575.65 g/mol. Its IUPAC name is 2-[[6-tert-butyl-3-(2-methyl-4-sulfophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid.

Molecular Properties

Compound Name2-[[6-tert-butyl-3-(2-methyl-4-sulfophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid
PubChem CID136621253
Molecular FormulaC22H21N7O6S3
Molecular Weight575.65 g/mol
Exact Mass575.07
IUPAC Name2-[[6-tert-butyl-3-(2-methyl-4-sulfophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid
SMILESCc1cc(S(=O)(=O)O)ccc1-c1nnc2c(/N=N/c3nc4cc(S(=O)(=O)O)ccc4s3)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C22H21N7O6S3/c1-11-9-12(37(30,31)32)5-7-14(11)19-25-26-20-17(18(22(2,3)4)28-29(19)20)24-27-21-23-15-10-13(38(33,34)35)6-8-16(15)36-21/h5-10,28H,1-4H3,(H,30,31,32)(H,33,34,35)/b27-24+
InChIKeyLYVLEBJPXOYZLR-SOYKGTTHSA-N
XLogP4.85
TPSA192.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.65
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-tert-butyl-3-(2-methyl-4-sulfophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid?
The IUPAC name of 2-[[6-tert-butyl-3-(2-methyl-4-sulfophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid (CID 136621253) is 2-[[6-tert-butyl-3-(2-methyl-4-sulfophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid.
What is the SMILES notation for 2-[[6-tert-butyl-3-(2-methyl-4-sulfophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid?
The canonical SMILES for 2-[[6-tert-butyl-3-(2-methyl-4-sulfophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid is Cc1cc(S(=O)(=O)O)ccc1-c1nnc2c(/N=N/c3nc4cc(S(=O)(=O)O)ccc4s3)c(C(C)(C)C)[nH]n12.
What is the InChIKey of 2-[[6-tert-butyl-3-(2-methyl-4-sulfophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid?
The InChIKey is LYVLEBJPXOYZLR-SOYKGTTHSA-N. The full InChI is InChI=1S/C22H21N7O6S3/c1-11-9-12(37(30,31)32)5-7-14(11)19-25-26-20-17(18(22(2,3)4)28-29(19)20)24-27-21-23-15-10-13(38(33,34)35)6-8-16(15)36-21/h5-10,28H,1-4H3,(H,30,31,32)(H,33,34,35)/b27-24+.
What are the key properties of 2-[[6-tert-butyl-3-(2-methyl-4-sulfophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid?
2-[[6-tert-butyl-3-(2-methyl-4-sulfophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid has a molecular weight of 575.65 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-tert-butyl-3-(2-methyl-4-sulfophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]diazenyl]-1,3-benzothiazole-5-sulfonic acid is sourced from PubChem (CID 136621253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).