2-[1-(benzotriazol-1-yl)nonyl]-1,3-benzoxazole

C22H26N4O — CID 3709134

IUPAC2-[1-(benzotriazol-1-yl)nonyl]-1,3-benzoxazole
SMILESCCCCCCCCC(c1nc2ccccc2o1)n1nnc2ccccc21
InChIInChI=1S/C22H26N4O/c1-2-3-4-5-6-7-15-20(22-23-18-13-9-11-16-21(18)27-22)26-19-14-10-8-12-17(19)24-25-26/h8-14,16,20H,2-7,15H2,1H3
InChIKeySTSHHHQYMJZZGB-UHFFFAOYSA-N
MW362.48 g/mol
LogP5.91
Rot. Bonds9

About 2-[1-(benzotriazol-1-yl)nonyl]-1,3-benzoxazole

2-[1-(benzotriazol-1-yl)nonyl]-1,3-benzoxazole (PubChem CID 3709134) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 2-[1-(benzotriazol-1-yl)nonyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-(benzotriazol-1-yl)nonyl]-1,3-benzoxazole
PubChem CID3709134
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name2-[1-(benzotriazol-1-yl)nonyl]-1,3-benzoxazole
SMILESCCCCCCCCC(c1nc2ccccc2o1)n1nnc2ccccc21
InChIInChI=1S/C22H26N4O/c1-2-3-4-5-6-7-15-20(22-23-18-13-9-11-16-21(18)27-22)26-19-14-10-8-12-17(19)24-25-26/h8-14,16,20H,2-7,15H2,1H3
InChIKeySTSHHHQYMJZZGB-UHFFFAOYSA-N
XLogP5.91
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.48
LogP ≤ 55.91
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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Related Compounds

1-[1-(1-methylpyrrol-3-yl)nonyl]benzotriazole
CID 4610097
1-(1-chlorododecyl)benzotriazole
CID 4561404
1-octan-3-ylbenzotriazole;hydrobromide
CID 174928412
1-(1,3-benzoxazol-2-yl)octyl-triethylsilane
CID 101481618
1-(1-ethoxyoctyl)benzotriazole
CID 169096001
(Z)-1-(1,3-benzoxazol-2-yl)octadec-9-en-1-ol
CID 68853918
1-(1-pyridin-2-ylpentyl)benzotriazole
CID 3562053
2-heptan-4-yl-1,3-benzoxazole
CID 71228130
2-[2-(benzotriazol-1-yl)decan-2-yl]-1,3-benzoxazole
CID 3709135
1-(1-phenoxyhexyl)benzotriazole
CID 3453762
N-[1-(benzotriazol-1-yl)ethyl]-N-dodecyldodecan-1-amine
CID 67608822
1-(1-methylsulfanylpentyl)benzotriazole
CID 3754515

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzotriazol-1-yl)nonyl]-1,3-benzoxazole?
The IUPAC name of 2-[1-(benzotriazol-1-yl)nonyl]-1,3-benzoxazole (CID 3709134) is 2-[1-(benzotriazol-1-yl)nonyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-(benzotriazol-1-yl)nonyl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-(benzotriazol-1-yl)nonyl]-1,3-benzoxazole is CCCCCCCCC(c1nc2ccccc2o1)n1nnc2ccccc21.
What is the InChIKey of 2-[1-(benzotriazol-1-yl)nonyl]-1,3-benzoxazole?
The InChIKey is STSHHHQYMJZZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-2-3-4-5-6-7-15-20(22-23-18-13-9-11-16-21(18)27-22)26-19-14-10-8-12-17(19)24-25-26/h8-14,16,20H,2-7,15H2,1H3.
What are the key properties of 2-[1-(benzotriazol-1-yl)nonyl]-1,3-benzoxazole?
2-[1-(benzotriazol-1-yl)nonyl]-1,3-benzoxazole has a molecular weight of 362.48 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzotriazol-1-yl)nonyl]-1,3-benzoxazole is sourced from PubChem (CID 3709134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).