4-phenyl-1-(3-phenylmethoxypropyl)triazole

C18H19N3O — CID 24789348

IUPAC4-phenyl-1-(3-phenylmethoxypropyl)triazole
SMILESc1ccc(COCCCn2cc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C18H19N3O/c1-3-8-16(9-4-1)15-22-13-7-12-21-14-18(19-20-21)17-10-5-2-6-11-17/h1-6,8-11,14H,7,12-13,15H2
InChIKeyHQMGVKNCSWOEIJ-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.55
Rot. Bonds7

About 4-phenyl-1-(3-phenylmethoxypropyl)triazole

4-phenyl-1-(3-phenylmethoxypropyl)triazole (PubChem CID 24789348) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-phenyl-1-(3-phenylmethoxypropyl)triazole.

Molecular Properties

Compound Name4-phenyl-1-(3-phenylmethoxypropyl)triazole
PubChem CID24789348
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name4-phenyl-1-(3-phenylmethoxypropyl)triazole
SMILESc1ccc(COCCCn2cc(-c3ccccc3)nn2)cc1
InChIInChI=1S/C18H19N3O/c1-3-8-16(9-4-1)15-22-13-7-12-21-14-18(19-20-21)17-10-5-2-6-11-17/h1-6,8-11,14H,7,12-13,15H2
InChIKeyHQMGVKNCSWOEIJ-UHFFFAOYSA-N
XLogP3.55
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-(3-phenylmethoxypropyl)triazole?
The IUPAC name of 4-phenyl-1-(3-phenylmethoxypropyl)triazole (CID 24789348) is 4-phenyl-1-(3-phenylmethoxypropyl)triazole.
What is the SMILES notation for 4-phenyl-1-(3-phenylmethoxypropyl)triazole?
The canonical SMILES for 4-phenyl-1-(3-phenylmethoxypropyl)triazole is c1ccc(COCCCn2cc(-c3ccccc3)nn2)cc1.
What is the InChIKey of 4-phenyl-1-(3-phenylmethoxypropyl)triazole?
The InChIKey is HQMGVKNCSWOEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-3-8-16(9-4-1)15-22-13-7-12-21-14-18(19-20-21)17-10-5-2-6-11-17/h1-6,8-11,14H,7,12-13,15H2.
What are the key properties of 4-phenyl-1-(3-phenylmethoxypropyl)triazole?
4-phenyl-1-(3-phenylmethoxypropyl)triazole has a molecular weight of 293.37 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-(3-phenylmethoxypropyl)triazole is sourced from PubChem (CID 24789348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).