1-benzyl-5-(3-phenoxybut-1-ynyl)-4-[(1R)-1-phenoxyethyl]triazole

C27H25N3O2 — CID 16745954

IUPAC1-benzyl-5-(3-phenoxybut-1-ynyl)-4-[(1R)-1-phenoxyethyl]triazole
SMILESCC(C#Cc1c([C@@H](C)Oc2ccccc2)nnn1Cc1ccccc1)Oc1ccccc1
InChIInChI=1S/C27H25N3O2/c1-21(31-24-14-8-4-9-15-24)18-19-26-27(22(2)32-25-16-10-5-11-17-25)28-29-30(26)20-23-12-6-3-7-13-23/h3-17,21-22H,20H2,1-2H3/t21?,22-/m1/s1
InChIKeyFXZFSCKMFVVVIA-FOIFJWKZSA-N
MW423.52 g/mol
LogP5.29
Rot. Bonds7

About 1-benzyl-5-(3-phenoxybut-1-ynyl)-4-[(1R)-1-phenoxyethyl]triazole

1-benzyl-5-(3-phenoxybut-1-ynyl)-4-[(1R)-1-phenoxyethyl]triazole (PubChem CID 16745954) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-benzyl-5-(3-phenoxybut-1-ynyl)-4-[(1R)-1-phenoxyethyl]triazole.

Molecular Properties

Compound Name1-benzyl-5-(3-phenoxybut-1-ynyl)-4-[(1R)-1-phenoxyethyl]triazole
PubChem CID16745954
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name1-benzyl-5-(3-phenoxybut-1-ynyl)-4-[(1R)-1-phenoxyethyl]triazole
SMILESCC(C#Cc1c([C@@H](C)Oc2ccccc2)nnn1Cc1ccccc1)Oc1ccccc1
InChIInChI=1S/C27H25N3O2/c1-21(31-24-14-8-4-9-15-24)18-19-26-27(22(2)32-25-16-10-5-11-17-25)28-29-30(26)20-23-12-6-3-7-13-23/h3-17,21-22H,20H2,1-2H3/t21?,22-/m1/s1
InChIKeyFXZFSCKMFVVVIA-FOIFJWKZSA-N
XLogP5.29
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(3-phenoxybut-1-ynyl)-4-[(1R)-1-phenoxyethyl]triazole?
The IUPAC name of 1-benzyl-5-(3-phenoxybut-1-ynyl)-4-[(1R)-1-phenoxyethyl]triazole (CID 16745954) is 1-benzyl-5-(3-phenoxybut-1-ynyl)-4-[(1R)-1-phenoxyethyl]triazole.
What is the SMILES notation for 1-benzyl-5-(3-phenoxybut-1-ynyl)-4-[(1R)-1-phenoxyethyl]triazole?
The canonical SMILES for 1-benzyl-5-(3-phenoxybut-1-ynyl)-4-[(1R)-1-phenoxyethyl]triazole is CC(C#Cc1c([C@@H](C)Oc2ccccc2)nnn1Cc1ccccc1)Oc1ccccc1.
What is the InChIKey of 1-benzyl-5-(3-phenoxybut-1-ynyl)-4-[(1R)-1-phenoxyethyl]triazole?
The InChIKey is FXZFSCKMFVVVIA-FOIFJWKZSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-21(31-24-14-8-4-9-15-24)18-19-26-27(22(2)32-25-16-10-5-11-17-25)28-29-30(26)20-23-12-6-3-7-13-23/h3-17,21-22H,20H2,1-2H3/t21?,22-/m1/s1.
What are the key properties of 1-benzyl-5-(3-phenoxybut-1-ynyl)-4-[(1R)-1-phenoxyethyl]triazole?
1-benzyl-5-(3-phenoxybut-1-ynyl)-4-[(1R)-1-phenoxyethyl]triazole has a molecular weight of 423.52 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(3-phenoxybut-1-ynyl)-4-[(1R)-1-phenoxyethyl]triazole is sourced from PubChem (CID 16745954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).