6-tert-butyl-3-(3-decoxyphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole

C24H36N4O — CID 11383919

IUPAC6-tert-butyl-3-(3-decoxyphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCCCCCCCCCCOc1cccc(-c2nnc3cc(C(C)(C)C)[nH]n23)c1
InChIInChI=1S/C24H36N4O/c1-5-6-7-8-9-10-11-12-16-29-20-15-13-14-19(17-20)23-26-25-22-18-21(24(2,3)4)27-28(22)23/h13-15,17-18,27H,5-12,16H2,1-4H3
InChIKeyFEJDNJHOEHQZLB-UHFFFAOYSA-N
MW396.58 g/mol
LogP6.54
Rot. Bonds11

About 6-tert-butyl-3-(3-decoxyphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole

6-tert-butyl-3-(3-decoxyphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole (PubChem CID 11383919) has the molecular formula C24H36N4O and a molecular weight of 396.58 g/mol. Its IUPAC name is 6-tert-butyl-3-(3-decoxyphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole.

Molecular Properties

Compound Name6-tert-butyl-3-(3-decoxyphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole
PubChem CID11383919
Molecular FormulaC24H36N4O
Molecular Weight396.58 g/mol
Exact Mass396.29
IUPAC Name6-tert-butyl-3-(3-decoxyphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole
SMILESCCCCCCCCCCOc1cccc(-c2nnc3cc(C(C)(C)C)[nH]n23)c1
InChIInChI=1S/C24H36N4O/c1-5-6-7-8-9-10-11-12-16-29-20-15-13-14-19(17-20)23-26-25-22-18-21(24(2,3)4)27-28(22)23/h13-15,17-18,27H,5-12,16H2,1-4H3
InChIKeyFEJDNJHOEHQZLB-UHFFFAOYSA-N
XLogP6.54
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-(hexadecylsulfonylamino)phenyl]hexadecane-1-sulfonamide
CID 54259224
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
1,3-dihexadecoxybenzene
CID 12686834
3-octoxy-5-(3-pentoxyphenyl)pyridazine
CID 19103382
3-hexoxy-5-(3-hexoxyphenyl)pyridazine
CID 19103412
3,5-bis(3-decoxyphenyl)dithiol-1-ium
CID 71333140
6-(3-butoxyphenyl)-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 69187154
4-(3-octadecoxyphenyl)phenol
CID 91091323
3-dodecoxyphenol
CID 15719132
3,4,11,12-tetrakis(3-dodecoxyphenyl)pentacyclo[8.6.1.12,5.013,17.09,18]octadeca-1,3,5,7,9(18),10(17),11,13,15-nonaene
CID 132513797
2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine
CID 19386230

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-(3-decoxyphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole?
The IUPAC name of 6-tert-butyl-3-(3-decoxyphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole (CID 11383919) is 6-tert-butyl-3-(3-decoxyphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole.
What is the SMILES notation for 6-tert-butyl-3-(3-decoxyphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole?
The canonical SMILES for 6-tert-butyl-3-(3-decoxyphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole is CCCCCCCCCCOc1cccc(-c2nnc3cc(C(C)(C)C)[nH]n23)c1.
What is the InChIKey of 6-tert-butyl-3-(3-decoxyphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole?
The InChIKey is FEJDNJHOEHQZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O/c1-5-6-7-8-9-10-11-12-16-29-20-15-13-14-19(17-20)23-26-25-22-18-21(24(2,3)4)27-28(22)23/h13-15,17-18,27H,5-12,16H2,1-4H3.
What are the key properties of 6-tert-butyl-3-(3-decoxyphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole?
6-tert-butyl-3-(3-decoxyphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole has a molecular weight of 396.58 g/mol, XLogP of 6.54, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-(3-decoxyphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole is sourced from PubChem (CID 11383919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).