2-(4-hexyltriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one

C18H23N3O — CID 135086551

IUPAC2-(4-hexyltriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCCCCCCc1cn(C2CCc3ccccc3C2=O)nn1
InChIInChI=1S/C18H23N3O/c1-2-3-4-5-9-15-13-21(20-19-15)17-12-11-14-8-6-7-10-16(14)18(17)22/h6-8,10,13,17H,2-5,9,11-12H2,1H3
InChIKeyMPEKUNZKIQZVSM-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.77
Rot. Bonds6

About 2-(4-hexyltriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one

2-(4-hexyltriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 135086551) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-(4-hexyltriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-(4-hexyltriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID135086551
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name2-(4-hexyltriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCCCCCCc1cn(C2CCc3ccccc3C2=O)nn1
InChIInChI=1S/C18H23N3O/c1-2-3-4-5-9-15-13-21(20-19-15)17-12-11-14-8-6-7-10-16(14)18(17)22/h6-8,10,13,17H,2-5,9,11-12H2,1H3
InChIKeyMPEKUNZKIQZVSM-UHFFFAOYSA-N
XLogP3.77
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.77
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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Related Compounds

(1S,2R)-2-(4-hexyltriazol-1-yl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 134957612
2-(4-methyl-3-phenylpyrazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one
CID 166437666
2-(benzotriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one
CID 3771759
3-acetyl-5-hydroxy-1-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyridazin-4-one
CID 122448914
2-(6-oxoundecyl)-3,4-dihydro-2H-naphthalen-1-one
CID 70527220
2-propyl-3,4-dihydro-2H-naphthalen-1-one
CID 10877906
1-benzyl-4-pentyltriazole
CID 71590860
trans-(1R,2R)-2-(4-butyltriazol-1-yl)cyclohexan-1-ol
CID 101445678
2-(4-pentyltriazol-1-yl)-1-phenylethanone
CID 139241367
4-butyl-1-phenyltriazole
CID 25191665
4-butyl-1-[(3S,4R)-4-phenylpyrrolidin-3-yl]triazole
CID 90406891
4-butyl-1-(4-phenylpyrrolidin-3-yl)triazole
CID 90406890

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexyltriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-(4-hexyltriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one (CID 135086551) is 2-(4-hexyltriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-(4-hexyltriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-(4-hexyltriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one is CCCCCCc1cn(C2CCc3ccccc3C2=O)nn1.
What is the InChIKey of 2-(4-hexyltriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is MPEKUNZKIQZVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-2-3-4-5-9-15-13-21(20-19-15)17-12-11-14-8-6-7-10-16(14)18(17)22/h6-8,10,13,17H,2-5,9,11-12H2,1H3.
What are the key properties of 2-(4-hexyltriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one?
2-(4-hexyltriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 297.40 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexyltriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 135086551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).