4-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]butan-2-one

C16H21N3O2 — CID 2199248

IUPAC4-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCCCCn2cncn2)cc1
InChIInChI=1S/C16H21N3O2/c1-14(20)4-5-15-6-8-16(9-7-15)21-11-3-2-10-19-13-17-12-18-19/h6-9,12-13H,2-5,10-11H2,1H3
InChIKeyOUWVJTPMXYCHRV-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.66
Rot. Bonds9

About 4-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]butan-2-one

4-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]butan-2-one (PubChem CID 2199248) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]butan-2-one
PubChem CID2199248
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCCCCn2cncn2)cc1
InChIInChI=1S/C16H21N3O2/c1-14(20)4-5-15-6-8-16(9-7-15)21-11-3-2-10-19-13-17-12-18-19/h6-9,12-13H,2-5,10-11H2,1H3
InChIKeyOUWVJTPMXYCHRV-UHFFFAOYSA-N
XLogP2.66
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]butan-2-one?
The IUPAC name of 4-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]butan-2-one (CID 2199248) is 4-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]butan-2-one.
What is the SMILES notation for 4-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]butan-2-one?
The canonical SMILES for 4-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]butan-2-one is CC(=O)CCc1ccc(OCCCCn2cncn2)cc1.
What is the InChIKey of 4-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]butan-2-one?
The InChIKey is OUWVJTPMXYCHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-14(20)4-5-15-6-8-16(9-7-15)21-11-3-2-10-19-13-17-12-18-19/h6-9,12-13H,2-5,10-11H2,1H3.
What are the key properties of 4-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]butan-2-one?
4-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]butan-2-one has a molecular weight of 287.36 g/mol, XLogP of 2.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1,2,4-triazol-1-yl)butoxy]phenyl]butan-2-one is sourced from PubChem (CID 2199248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).