4-[[6-tert-butyl-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]-ethoxycarbonylamino]-2,6-dichlorophenolate

C32H48Cl2N5O5S- — CID 21059067

About 4-[[6-tert-butyl-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]-ethoxycarbonylamino]-2,6-dichlorophenolate

4-[[6-tert-butyl-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]-ethoxycarbonylamino]-2,6-dichlorophenolate (PubChem CID 21059067) has the molecular formula C32H48Cl2N5O5S- and a molecular weight of 685.74 g/mol. Its IUPAC name is 4-[[6-tert-butyl-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]-ethoxycarbonylamino]-2,6-dichlorophenolate.

Molecular Properties

• Compound Name: 4-[[6-tert-butyl-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]-ethoxycarbonylamino]-2,6-dichlorophenolate
• PubChem CID: 21059067
• Molecular Formula: C32H48Cl2N5O5S-
• Molecular Weight: 685.74 g/mol
• Exact Mass: 684.28
• IUPAC Name: 4-[[6-tert-butyl-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]-ethoxycarbonylamino]-2,6-dichlorophenolate
• SMILES: CCCCCCCCCCCCS(=O)(=O)CCCc1nnc2c(N(C(=O)OCC)c3cc(Cl)c([O-])c(Cl)c3)c(C(C)(C)C)[nH]n12
• InChI: InChI=1S/C32H49Cl2N5O5S/c1-6-8-9-10-11-12-13-14-15-16-19-45(42,43)20-17-18-26-35-36-30-27(29(32(3,4)5)37-39(26)30)38(31(41)44-7-2)23-21-24(33)28(40)25(34)22-23/h21-22,37,40H,6-20H2,1-5H3/p-1
• InChIKey: TUYONNFTYOBQSV-UHFFFAOYSA-M
• XLogP: 8.30
• TPSA: 132.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.74
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-tert-butyl-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]-ethoxycarbonylamino]-2,6-dichlorophenolate?

The IUPAC name of 4-[[6-tert-butyl-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]-ethoxycarbonylamino]-2,6-dichlorophenolate (CID 21059067) is 4-[[6-tert-butyl-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]-ethoxycarbonylamino]-2,6-dichlorophenolate.

What is the SMILES notation for 4-[[6-tert-butyl-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]-ethoxycarbonylamino]-2,6-dichlorophenolate?

The canonical SMILES for 4-[[6-tert-butyl-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]-ethoxycarbonylamino]-2,6-dichlorophenolate is CCCCCCCCCCCCS(=O)(=O)CCCc1nnc2c(N(C(=O)OCC)c3cc(Cl)c([O-])c(Cl)c3)c(C(C)(C)C)[nH]n12.

What is the InChIKey of 4-[[6-tert-butyl-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]-ethoxycarbonylamino]-2,6-dichlorophenolate?

The InChIKey is TUYONNFTYOBQSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H49Cl2N5O5S/c1-6-8-9-10-11-12-13-14-15-16-19-45(42,43)20-17-18-26-35-36-30-27(29(32(3,4)5)37-39(26)30)38(31(41)44-7-2)23-21-24(33)28(40)25(34)22-23/h21-22,37,40H,6-20H2,1-5H3/p-1.

What are the key properties of 4-[[6-tert-butyl-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]-ethoxycarbonylamino]-2,6-dichlorophenolate?

4-[[6-tert-butyl-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]-ethoxycarbonylamino]-2,6-dichlorophenolate has a molecular weight of 685.74 g/mol, XLogP of 8.30, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-tert-butyl-3-(3-dodecylsulfonylpropyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]-ethoxycarbonylamino]-2,6-dichlorophenolate is sourced from PubChem (CID 21059067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).