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

C57H89N3O6 — CID 101118538

IUPAC4-benzyl-3,5-bis(3,4,5-trihexoxyphenyl)-1,2,4-triazole
SMILESCCCCCCOc1cc(-c2nnc(-c3cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c3)n2Cc2ccccc2)cc(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C57H89N3O6/c1-7-13-19-28-36-61-50-42-48(43-51(62-37-29-20-14-8-2)54(50)65-40-32-23-17-11-5)56-58-59-57(60(56)46-47-34-26-25-27-35-47)49-44-52(63-38-30-21-15-9-3)55(66-41-33-24-18-12-6)53(45-49)64-39-31-22-16-10-4/h25-27,34-35,42-45H,7-24,28-33,36-41,46H2,1-6H3
InChIKeyXCSNHSZVWPKFCK-UHFFFAOYSA-N
MW912.35 g/mol
LogP16.42
Rot. Bonds40

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

4-benzyl-3,5-bis(3,4,5-trihexoxyphenyl)-1,2,4-triazole (PubChem CID 101118538) has the molecular formula C57H89N3O6 and a molecular weight of 912.35 g/mol. Its IUPAC name is 4-benzyl-3,5-bis(3,4,5-trihexoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3,5-bis(3,4,5-trihexoxyphenyl)-1,2,4-triazole
PubChem CID101118538
Molecular FormulaC57H89N3O6
Molecular Weight912.35 g/mol
Exact Mass911.68
IUPAC Name4-benzyl-3,5-bis(3,4,5-trihexoxyphenyl)-1,2,4-triazole
SMILESCCCCCCOc1cc(-c2nnc(-c3cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c3)n2Cc2ccccc2)cc(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C57H89N3O6/c1-7-13-19-28-36-61-50-42-48(43-51(62-37-29-20-14-8-2)54(50)65-40-32-23-17-11-5)56-58-59-57(60(56)46-47-34-26-25-27-35-47)49-44-52(63-38-30-21-15-9-3)55(66-41-33-24-18-12-6)53(45-49)64-39-31-22-16-10-4/h25-27,34-35,42-45H,7-24,28-33,36-41,46H2,1-6H3
InChIKeyXCSNHSZVWPKFCK-UHFFFAOYSA-N
XLogP16.42
TPSA86.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.35
LogP ≤ 516.42
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-tris-decoxyphenyl)-1,2,4-triazole
CID 101118536
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
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3,5-bis(3,4,5-trihexoxyphenyl)-1,2,4-triazole?
The IUPAC name of 4-benzyl-3,5-bis(3,4,5-trihexoxyphenyl)-1,2,4-triazole (CID 101118538) is 4-benzyl-3,5-bis(3,4,5-trihexoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3,5-bis(3,4,5-trihexoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3,5-bis(3,4,5-trihexoxyphenyl)-1,2,4-triazole is CCCCCCOc1cc(-c2nnc(-c3cc(OCCCCCC)c(OCCCCCC)c(OCCCCCC)c3)n2Cc2ccccc2)cc(OCCCCCC)c1OCCCCCC.
What is the InChIKey of 4-benzyl-3,5-bis(3,4,5-trihexoxyphenyl)-1,2,4-triazole?
The InChIKey is XCSNHSZVWPKFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H89N3O6/c1-7-13-19-28-36-61-50-42-48(43-51(62-37-29-20-14-8-2)54(50)65-40-32-23-17-11-5)56-58-59-57(60(56)46-47-34-26-25-27-35-47)49-44-52(63-38-30-21-15-9-3)55(66-41-33-24-18-12-6)53(45-49)64-39-31-22-16-10-4/h25-27,34-35,42-45H,7-24,28-33,36-41,46H2,1-6H3.
What are the key properties of 4-benzyl-3,5-bis(3,4,5-trihexoxyphenyl)-1,2,4-triazole?
4-benzyl-3,5-bis(3,4,5-trihexoxyphenyl)-1,2,4-triazole has a molecular weight of 912.35 g/mol, XLogP of 16.42, 40 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-trihexoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 101118538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).