4-tert-butyl-2-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]phenol

C19H26N6O — CID 135983934

IUPAC4-tert-butyl-2-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]phenol
SMILESCc1nc2c(/N=N/c3cc(C(C)(C)C)ccc3O)c(C(C)(C)C)[nH]n2n1
InChIInChI=1S/C19H26N6O/c1-11-20-17-15(16(19(5,6)7)24-25(17)23-11)22-21-13-10-12(18(2,3)4)8-9-14(13)26/h8-10,24,26H,1-7H3/b22-21+
InChIKeyZXWFIXKNLHHMLK-QURGRASLSA-N
MW354.46 g/mol
LogP5.08
Rot. Bonds2

About 4-tert-butyl-2-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]phenol

4-tert-butyl-2-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]phenol (PubChem CID 135983934) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is 4-tert-butyl-2-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]phenol
PubChem CID135983934
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name4-tert-butyl-2-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]phenol
SMILESCc1nc2c(/N=N/c3cc(C(C)(C)C)ccc3O)c(C(C)(C)C)[nH]n2n1
InChIInChI=1S/C19H26N6O/c1-11-20-17-15(16(19(5,6)7)24-25(17)23-11)22-21-13-10-12(18(2,3)4)8-9-14(13)26/h8-10,24,26H,1-7H3/b22-21+
InChIKeyZXWFIXKNLHHMLK-QURGRASLSA-N
XLogP5.08
TPSA90.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.46
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]phenol?
The IUPAC name of 4-tert-butyl-2-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]phenol (CID 135983934) is 4-tert-butyl-2-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]phenol?
The canonical SMILES for 4-tert-butyl-2-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]phenol is Cc1nc2c(/N=N/c3cc(C(C)(C)C)ccc3O)c(C(C)(C)C)[nH]n2n1.
What is the InChIKey of 4-tert-butyl-2-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]phenol?
The InChIKey is ZXWFIXKNLHHMLK-QURGRASLSA-N. The full InChI is InChI=1S/C19H26N6O/c1-11-20-17-15(16(19(5,6)7)24-25(17)23-11)22-21-13-10-12(18(2,3)4)8-9-14(13)26/h8-10,24,26H,1-7H3/b22-21+.
What are the key properties of 4-tert-butyl-2-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]phenol?
4-tert-butyl-2-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]phenol has a molecular weight of 354.46 g/mol, XLogP of 5.08, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]phenol is sourced from PubChem (CID 135983934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).