2-[6-tert-butyl-7-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)diazenyl]-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-1-yl]acetic acid

C19H28N8O2S — CID 59702865

IUPAC2-[6-tert-butyl-7-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)diazenyl]-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-1-yl]acetic acid
SMILESCC(C)c1nn(CC(=O)O)c2c(/N=N/c3nnc(C(C)(C)C)s3)c(C(C)(C)C)nn12
InChIInChI=1S/C19H28N8O2S/c1-10(2)14-25-26(9-11(28)29)15-12(13(18(3,4)5)24-27(14)15)20-22-17-23-21-16(30-17)19(6,7)8/h10H,9H2,1-8H3,(H,28,29)/b22-20+
InChIKeyCTVUYWBJTDGBIV-LSDHQDQOSA-N
MW432.55 g/mol
LogP4.60
Rot. Bonds5

About 2-[6-tert-butyl-7-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)diazenyl]-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-1-yl]acetic acid

2-[6-tert-butyl-7-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)diazenyl]-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-1-yl]acetic acid (PubChem CID 59702865) has the molecular formula C19H28N8O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[6-tert-butyl-7-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)diazenyl]-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-tert-butyl-7-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)diazenyl]-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-1-yl]acetic acid
PubChem CID59702865
Molecular FormulaC19H28N8O2S
Molecular Weight432.55 g/mol
Exact Mass432.21
IUPAC Name2-[6-tert-butyl-7-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)diazenyl]-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-1-yl]acetic acid
SMILESCC(C)c1nn(CC(=O)O)c2c(/N=N/c3nnc(C(C)(C)C)s3)c(C(C)(C)C)nn12
InChIInChI=1S/C19H28N8O2S/c1-10(2)14-25-26(9-11(28)29)15-12(13(18(3,4)5)24-27(14)15)20-22-17-23-21-16(30-17)19(6,7)8/h10H,9H2,1-8H3,(H,28,29)/b22-20+
InChIKeyCTVUYWBJTDGBIV-LSDHQDQOSA-N
XLogP4.60
TPSA122.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 2-[6-tert-butyl-7-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)diazenyl]-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-1-yl]acetic acid?
The IUPAC name of 2-[6-tert-butyl-7-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)diazenyl]-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-1-yl]acetic acid (CID 59702865) is 2-[6-tert-butyl-7-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)diazenyl]-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-tert-butyl-7-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)diazenyl]-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[6-tert-butyl-7-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)diazenyl]-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-1-yl]acetic acid is CC(C)c1nn(CC(=O)O)c2c(/N=N/c3nnc(C(C)(C)C)s3)c(C(C)(C)C)nn12.
What is the InChIKey of 2-[6-tert-butyl-7-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)diazenyl]-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-1-yl]acetic acid?
The InChIKey is CTVUYWBJTDGBIV-LSDHQDQOSA-N. The full InChI is InChI=1S/C19H28N8O2S/c1-10(2)14-25-26(9-11(28)29)15-12(13(18(3,4)5)24-27(14)15)20-22-17-23-21-16(30-17)19(6,7)8/h10H,9H2,1-8H3,(H,28,29)/b22-20+.
What are the key properties of 2-[6-tert-butyl-7-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)diazenyl]-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-1-yl]acetic acid?
2-[6-tert-butyl-7-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)diazenyl]-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-1-yl]acetic acid has a molecular weight of 432.55 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-tert-butyl-7-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)diazenyl]-3-propan-2-ylpyrazolo[5,1-c][1,2,4]triazol-1-yl]acetic acid is sourced from PubChem (CID 59702865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).