1-benzyl-5-[3-benzyl-5-[(1R)-1-phenoxyethyl]triazol-4-yl]-4-[(1R)-1-phenoxyethyl]triazole

C34H32N6O2 — CID 16745923

IUPAC1-benzyl-5-[3-benzyl-5-[(1R)-1-phenoxyethyl]triazol-4-yl]-4-[(1R)-1-phenoxyethyl]triazole
SMILESC[C@@H](Oc1ccccc1)c1nnn(Cc2ccccc2)c1-c1c([C@@H](C)Oc2ccccc2)nnn1Cc1ccccc1
InChIInChI=1S/C34H32N6O2/c1-25(41-29-19-11-5-12-20-29)31-33(39(37-35-31)23-27-15-7-3-8-16-27)34-32(26(2)42-30-21-13-6-14-22-30)36-38-40(34)24-28-17-9-4-10-18-28/h3-22,25-26H,23-24H2,1-2H3/t25-,26-/m1/s1
InChIKeyVIXNZROKITWYPY-CLJLJLNGSA-N
MW556.67 g/mol
LogP6.91
Rot. Bonds11

About 1-benzyl-5-[3-benzyl-5-[(1R)-1-phenoxyethyl]triazol-4-yl]-4-[(1R)-1-phenoxyethyl]triazole

1-benzyl-5-[3-benzyl-5-[(1R)-1-phenoxyethyl]triazol-4-yl]-4-[(1R)-1-phenoxyethyl]triazole (PubChem CID 16745923) has the molecular formula C34H32N6O2 and a molecular weight of 556.67 g/mol. Its IUPAC name is 1-benzyl-5-[3-benzyl-5-[(1R)-1-phenoxyethyl]triazol-4-yl]-4-[(1R)-1-phenoxyethyl]triazole.

Molecular Properties

Compound Name1-benzyl-5-[3-benzyl-5-[(1R)-1-phenoxyethyl]triazol-4-yl]-4-[(1R)-1-phenoxyethyl]triazole
PubChem CID16745923
Molecular FormulaC34H32N6O2
Molecular Weight556.67 g/mol
Exact Mass556.26
IUPAC Name1-benzyl-5-[3-benzyl-5-[(1R)-1-phenoxyethyl]triazol-4-yl]-4-[(1R)-1-phenoxyethyl]triazole
SMILESC[C@@H](Oc1ccccc1)c1nnn(Cc2ccccc2)c1-c1c([C@@H](C)Oc2ccccc2)nnn1Cc1ccccc1
InChIInChI=1S/C34H32N6O2/c1-25(41-29-19-11-5-12-20-29)31-33(39(37-35-31)23-27-15-7-3-8-16-27)34-32(26(2)42-30-21-13-6-14-22-30)36-38-40(34)24-28-17-9-4-10-18-28/h3-22,25-26H,23-24H2,1-2H3/t25-,26-/m1/s1
InChIKeyVIXNZROKITWYPY-CLJLJLNGSA-N
XLogP6.91
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[3-benzyl-5-[(1R)-1-phenoxyethyl]triazol-4-yl]-4-[(1R)-1-phenoxyethyl]triazole?
The IUPAC name of 1-benzyl-5-[3-benzyl-5-[(1R)-1-phenoxyethyl]triazol-4-yl]-4-[(1R)-1-phenoxyethyl]triazole (CID 16745923) is 1-benzyl-5-[3-benzyl-5-[(1R)-1-phenoxyethyl]triazol-4-yl]-4-[(1R)-1-phenoxyethyl]triazole.
What is the SMILES notation for 1-benzyl-5-[3-benzyl-5-[(1R)-1-phenoxyethyl]triazol-4-yl]-4-[(1R)-1-phenoxyethyl]triazole?
The canonical SMILES for 1-benzyl-5-[3-benzyl-5-[(1R)-1-phenoxyethyl]triazol-4-yl]-4-[(1R)-1-phenoxyethyl]triazole is C[C@@H](Oc1ccccc1)c1nnn(Cc2ccccc2)c1-c1c([C@@H](C)Oc2ccccc2)nnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-[3-benzyl-5-[(1R)-1-phenoxyethyl]triazol-4-yl]-4-[(1R)-1-phenoxyethyl]triazole?
The InChIKey is VIXNZROKITWYPY-CLJLJLNGSA-N. The full InChI is InChI=1S/C34H32N6O2/c1-25(41-29-19-11-5-12-20-29)31-33(39(37-35-31)23-27-15-7-3-8-16-27)34-32(26(2)42-30-21-13-6-14-22-30)36-38-40(34)24-28-17-9-4-10-18-28/h3-22,25-26H,23-24H2,1-2H3/t25-,26-/m1/s1.
What are the key properties of 1-benzyl-5-[3-benzyl-5-[(1R)-1-phenoxyethyl]triazol-4-yl]-4-[(1R)-1-phenoxyethyl]triazole?
1-benzyl-5-[3-benzyl-5-[(1R)-1-phenoxyethyl]triazol-4-yl]-4-[(1R)-1-phenoxyethyl]triazole has a molecular weight of 556.67 g/mol, XLogP of 6.91, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[3-benzyl-5-[(1R)-1-phenoxyethyl]triazol-4-yl]-4-[(1R)-1-phenoxyethyl]triazole is sourced from PubChem (CID 16745923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).