6-tert-butyl-7-chloro-2-[4-(dodecylsulfonylmethyl)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole

C27H41ClN4O2S — CID 58819723

IUPAC6-tert-butyl-7-chloro-2-[4-(dodecylsulfonylmethyl)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCCCCCCCCCCCCS(=O)(=O)Cc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1
InChIInChI=1S/C27H41ClN4O2S/c1-5-6-7-8-9-10-11-12-13-14-19-35(33,34)20-21-15-17-22(18-16-21)25-29-26-23(28)24(27(2,3)4)30-32(26)31-25/h15-18,30H,5-14,19-20H2,1-4H3
InChIKeyVPZJMIBPAYJPMX-UHFFFAOYSA-N
MW521.17 g/mol
LogP7.51
Rot. Bonds14

About 6-tert-butyl-7-chloro-2-[4-(dodecylsulfonylmethyl)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole

6-tert-butyl-7-chloro-2-[4-(dodecylsulfonylmethyl)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole (PubChem CID 58819723) has the molecular formula C27H41ClN4O2S and a molecular weight of 521.17 g/mol. Its IUPAC name is 6-tert-butyl-7-chloro-2-[4-(dodecylsulfonylmethyl)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole.

Molecular Properties

Compound Name6-tert-butyl-7-chloro-2-[4-(dodecylsulfonylmethyl)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole
PubChem CID58819723
Molecular FormulaC27H41ClN4O2S
Molecular Weight521.17 g/mol
Exact Mass520.26
IUPAC Name6-tert-butyl-7-chloro-2-[4-(dodecylsulfonylmethyl)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole
SMILESCCCCCCCCCCCCS(=O)(=O)Cc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1
InChIInChI=1S/C27H41ClN4O2S/c1-5-6-7-8-9-10-11-12-13-14-19-35(33,34)20-21-15-17-22(18-16-21)25-29-26-23(28)24(27(2,3)4)30-32(26)31-25/h15-18,30H,5-14,19-20H2,1-4H3
InChIKeyVPZJMIBPAYJPMX-UHFFFAOYSA-N
XLogP7.51
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.17
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-7-chloro-2-[4-(dodecylsulfonylmethyl)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole?
The IUPAC name of 6-tert-butyl-7-chloro-2-[4-(dodecylsulfonylmethyl)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole (CID 58819723) is 6-tert-butyl-7-chloro-2-[4-(dodecylsulfonylmethyl)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole.
What is the SMILES notation for 6-tert-butyl-7-chloro-2-[4-(dodecylsulfonylmethyl)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole?
The canonical SMILES for 6-tert-butyl-7-chloro-2-[4-(dodecylsulfonylmethyl)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole is CCCCCCCCCCCCS(=O)(=O)Cc1ccc(-c2nc3c(Cl)c(C(C)(C)C)[nH]n3n2)cc1.
What is the InChIKey of 6-tert-butyl-7-chloro-2-[4-(dodecylsulfonylmethyl)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole?
The InChIKey is VPZJMIBPAYJPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41ClN4O2S/c1-5-6-7-8-9-10-11-12-13-14-19-35(33,34)20-21-15-17-22(18-16-21)25-29-26-23(28)24(27(2,3)4)30-32(26)31-25/h15-18,30H,5-14,19-20H2,1-4H3.
What are the key properties of 6-tert-butyl-7-chloro-2-[4-(dodecylsulfonylmethyl)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole?
6-tert-butyl-7-chloro-2-[4-(dodecylsulfonylmethyl)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole has a molecular weight of 521.17 g/mol, XLogP of 7.51, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-7-chloro-2-[4-(dodecylsulfonylmethyl)phenyl]-5H-pyrazolo[1,5-b][1,2,4]triazole is sourced from PubChem (CID 58819723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).