4-benzyl-3,5-bis(3,4,5-tris-decoxyphenyl)-1,2,4-triazole

C81H137N3O6 — CID 101118536

IUPAC4-benzyl-3,5-bis(3,4,5-tris-decoxyphenyl)-1,2,4-triazole
SMILESCCCCCCCCCCOc1cc(-c2nnc(-c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)c(OCCCCCCCCCC)c3)n2Cc2ccccc2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C81H137N3O6/c1-7-13-19-25-31-37-43-52-60-85-74-66-72(67-75(86-61-53-44-38-32-26-20-14-8-2)78(74)89-64-56-47-41-35-29-23-17-11-5)80-82-83-81(84(80)70-71-58-50-49-51-59-71)73-68-76(87-62-54-45-39-33-27-21-15-9-3)79(90-65-57-48-42-36-30-24-18-12-6)77(69-73)88-63-55-46-40-34-28-22-16-10-4/h49-51,58-59,66-69H,7-48,52-57,60-65,70H2,1-6H3
InChIKeyPEXLYRDJHHSHBN-UHFFFAOYSA-N
MW1249.00 g/mol
LogP25.78
Rot. Bonds64

About 4-benzyl-3,5-bis(3,4,5-tris-decoxyphenyl)-1,2,4-triazole

4-benzyl-3,5-bis(3,4,5-tris-decoxyphenyl)-1,2,4-triazole (PubChem CID 101118536) has the molecular formula C81H137N3O6 and a molecular weight of 1249.00 g/mol. Its IUPAC name is 4-benzyl-3,5-bis(3,4,5-tris-decoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3,5-bis(3,4,5-tris-decoxyphenyl)-1,2,4-triazole
PubChem CID101118536
Molecular FormulaC81H137N3O6
Molecular Weight1249.00 g/mol
Exact Mass1248.05
IUPAC Name4-benzyl-3,5-bis(3,4,5-tris-decoxyphenyl)-1,2,4-triazole
SMILESCCCCCCCCCCOc1cc(-c2nnc(-c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)c(OCCCCCCCCCC)c3)n2Cc2ccccc2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC
InChIInChI=1S/C81H137N3O6/c1-7-13-19-25-31-37-43-52-60-85-74-66-72(67-75(86-61-53-44-38-32-26-20-14-8-2)78(74)89-64-56-47-41-35-29-23-17-11-5)80-82-83-81(84(80)70-71-58-50-49-51-59-71)73-68-76(87-62-54-45-39-33-27-21-15-9-3)79(90-65-57-48-42-36-30-24-18-12-6)77(69-73)88-63-55-46-40-34-28-22-16-10-4/h49-51,58-59,66-69H,7-48,52-57,60-65,70H2,1-6H3
InChIKeyPEXLYRDJHHSHBN-UHFFFAOYSA-N
XLogP25.78
TPSA86.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds64
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001249.00
LogP ≤ 525.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-3,5-bis(3,4,5-trihexoxyphenyl)-1,2,4-triazole
CID 101118538
2,13-bis[(3,4,5-tridodecoxyphenyl)methyl]-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
CID 132542893
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
2-(3,4,5-trihexadecoxyphenyl)-5-[4-[5-(3,4,5-trihexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102389627
2-[3,4,5-tri(tetradecoxy)phenyl]-5-[4-[5-[3,4,5-tri(tetradecoxy)phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102441025
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3,5-bis(3,4,5-tris-decoxyphenyl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3,5-bis(3,4,5-tris-decoxyphenyl)-1,2,4-triazole (CID 101118536) is 4-benzyl-3,5-bis(3,4,5-tris-decoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3,5-bis(3,4,5-tris-decoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3,5-bis(3,4,5-tris-decoxyphenyl)-1,2,4-triazole is CCCCCCCCCCOc1cc(-c2nnc(-c3cc(OCCCCCCCCCC)c(OCCCCCCCCCC)c(OCCCCCCCCCC)c3)n2Cc2ccccc2)cc(OCCCCCCCCCC)c1OCCCCCCCCCC.
What is the InChIKey of 4-benzyl-3,5-bis(3,4,5-tris-decoxyphenyl)-1,2,4-triazole?
The InChIKey is PEXLYRDJHHSHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H137N3O6/c1-7-13-19-25-31-37-43-52-60-85-74-66-72(67-75(86-61-53-44-38-32-26-20-14-8-2)78(74)89-64-56-47-41-35-29-23-17-11-5)80-82-83-81(84(80)70-71-58-50-49-51-59-71)73-68-76(87-62-54-45-39-33-27-21-15-9-3)79(90-65-57-48-42-36-30-24-18-12-6)77(69-73)88-63-55-46-40-34-28-22-16-10-4/h49-51,58-59,66-69H,7-48,52-57,60-65,70H2,1-6H3.
What are the key properties of 4-benzyl-3,5-bis(3,4,5-tris-decoxyphenyl)-1,2,4-triazole?
4-benzyl-3,5-bis(3,4,5-tris-decoxyphenyl)-1,2,4-triazole has a molecular weight of 1249.00 g/mol, XLogP of 25.78, 64 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3,5-bis(3,4,5-tris-decoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 101118536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).