2-naphthalen-1-yl-1-(3-propyltriazol-4-yl)ethanone

C17H17N3O — CID 105129405

IUPAC2-naphthalen-1-yl-1-(3-propyltriazol-4-yl)ethanone
SMILESCCCn1nncc1C(=O)Cc1cccc2ccccc12
InChIInChI=1S/C17H17N3O/c1-2-10-20-16(12-18-19-20)17(21)11-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,12H,2,10-11H2,1H3
InChIKeyKTRUOCYFSLRUHW-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.27
Rot. Bonds5

About 2-naphthalen-1-yl-1-(3-propyltriazol-4-yl)ethanone

2-naphthalen-1-yl-1-(3-propyltriazol-4-yl)ethanone (PubChem CID 105129405) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-naphthalen-1-yl-1-(3-propyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name2-naphthalen-1-yl-1-(3-propyltriazol-4-yl)ethanone
PubChem CID105129405
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-naphthalen-1-yl-1-(3-propyltriazol-4-yl)ethanone
SMILESCCCn1nncc1C(=O)Cc1cccc2ccccc12
InChIInChI=1S/C17H17N3O/c1-2-10-20-16(12-18-19-20)17(21)11-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,12H,2,10-11H2,1H3
InChIKeyKTRUOCYFSLRUHW-UHFFFAOYSA-N
XLogP3.27
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-1-(3-propyltriazol-4-yl)ethanone?
The IUPAC name of 2-naphthalen-1-yl-1-(3-propyltriazol-4-yl)ethanone (CID 105129405) is 2-naphthalen-1-yl-1-(3-propyltriazol-4-yl)ethanone.
What is the SMILES notation for 2-naphthalen-1-yl-1-(3-propyltriazol-4-yl)ethanone?
The canonical SMILES for 2-naphthalen-1-yl-1-(3-propyltriazol-4-yl)ethanone is CCCn1nncc1C(=O)Cc1cccc2ccccc12.
What is the InChIKey of 2-naphthalen-1-yl-1-(3-propyltriazol-4-yl)ethanone?
The InChIKey is KTRUOCYFSLRUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-2-10-20-16(12-18-19-20)17(21)11-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,12H,2,10-11H2,1H3.
What are the key properties of 2-naphthalen-1-yl-1-(3-propyltriazol-4-yl)ethanone?
2-naphthalen-1-yl-1-(3-propyltriazol-4-yl)ethanone has a molecular weight of 279.34 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-1-(3-propyltriazol-4-yl)ethanone is sourced from PubChem (CID 105129405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).