2-(4-pentyltriazol-1-yl)-1-phenylethanone

C15H19N3O — CID 139241367

IUPAC2-(4-pentyltriazol-1-yl)-1-phenylethanone
SMILESCCCCCc1cn(CC(=O)c2ccccc2)nn1
InChIInChI=1S/C15H19N3O/c1-2-3-5-10-14-11-18(17-16-14)12-15(19)13-8-6-4-7-9-13/h4,6-9,11H,2-3,5,10,12H2,1H3
InChIKeySYBLWTOFIFQGGT-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.89
Rot. Bonds7

About 2-(4-pentyltriazol-1-yl)-1-phenylethanone

2-(4-pentyltriazol-1-yl)-1-phenylethanone (PubChem CID 139241367) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-(4-pentyltriazol-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(4-pentyltriazol-1-yl)-1-phenylethanone
PubChem CID139241367
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2-(4-pentyltriazol-1-yl)-1-phenylethanone
SMILESCCCCCc1cn(CC(=O)c2ccccc2)nn1
InChIInChI=1S/C15H19N3O/c1-2-3-5-10-14-11-18(17-16-14)12-15(19)13-8-6-4-7-9-13/h4,6-9,11H,2-3,5,10,12H2,1H3
InChIKeySYBLWTOFIFQGGT-UHFFFAOYSA-N
XLogP2.89
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.89
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 2-(4-pentyltriazol-1-yl)-1-phenylethanone?
The IUPAC name of 2-(4-pentyltriazol-1-yl)-1-phenylethanone (CID 139241367) is 2-(4-pentyltriazol-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(4-pentyltriazol-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(4-pentyltriazol-1-yl)-1-phenylethanone is CCCCCc1cn(CC(=O)c2ccccc2)nn1.
What is the InChIKey of 2-(4-pentyltriazol-1-yl)-1-phenylethanone?
The InChIKey is SYBLWTOFIFQGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-2-3-5-10-14-11-18(17-16-14)12-15(19)13-8-6-4-7-9-13/h4,6-9,11H,2-3,5,10,12H2,1H3.
What are the key properties of 2-(4-pentyltriazol-1-yl)-1-phenylethanone?
2-(4-pentyltriazol-1-yl)-1-phenylethanone has a molecular weight of 257.34 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pentyltriazol-1-yl)-1-phenylethanone is sourced from PubChem (CID 139241367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).