5-benzyl-2-(4-methoxybutyl)-4H-1,2,4-triazol-3-one

C14H19N3O2 — CID 167949827

IUPAC5-benzyl-2-(4-methoxybutyl)-4H-1,2,4-triazol-3-one
SMILESCOCCCCn1nc(Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C14H19N3O2/c1-19-10-6-5-9-17-14(18)15-13(16-17)11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,15,16,18)
InChIKeyTZVACJGBLRREBI-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.59
Rot. Bonds7

About 5-benzyl-2-(4-methoxybutyl)-4H-1,2,4-triazol-3-one

5-benzyl-2-(4-methoxybutyl)-4H-1,2,4-triazol-3-one (PubChem CID 167949827) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 5-benzyl-2-(4-methoxybutyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-benzyl-2-(4-methoxybutyl)-4H-1,2,4-triazol-3-one
PubChem CID167949827
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name5-benzyl-2-(4-methoxybutyl)-4H-1,2,4-triazol-3-one
SMILESCOCCCCn1nc(Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C14H19N3O2/c1-19-10-6-5-9-17-14(18)15-13(16-17)11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,15,16,18)
InChIKeyTZVACJGBLRREBI-UHFFFAOYSA-N
XLogP1.59
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
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 5-benzyl-2-(4-methoxybutyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-benzyl-2-(4-methoxybutyl)-4H-1,2,4-triazol-3-one (CID 167949827) is 5-benzyl-2-(4-methoxybutyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-benzyl-2-(4-methoxybutyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-benzyl-2-(4-methoxybutyl)-4H-1,2,4-triazol-3-one is COCCCCn1nc(Cc2ccccc2)[nH]c1=O.
What is the InChIKey of 5-benzyl-2-(4-methoxybutyl)-4H-1,2,4-triazol-3-one?
The InChIKey is TZVACJGBLRREBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-19-10-6-5-9-17-14(18)15-13(16-17)11-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H,15,16,18).
What are the key properties of 5-benzyl-2-(4-methoxybutyl)-4H-1,2,4-triazol-3-one?
5-benzyl-2-(4-methoxybutyl)-4H-1,2,4-triazol-3-one has a molecular weight of 261.32 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-(4-methoxybutyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 167949827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).