1-(1-chlorododecyl)benzotriazole

C18H28ClN3 — CID 4561404

IUPAC1-(1-chlorododecyl)benzotriazole
SMILESCCCCCCCCCCCC(Cl)n1nnc2ccccc21
InChIInChI=1S/C18H28ClN3/c1-2-3-4-5-6-7-8-9-10-15-18(19)22-17-14-12-11-13-16(17)20-21-22/h11-14,18H,2-10,15H2,1H3
InChIKeyOOMBBNPHKHOZGJ-UHFFFAOYSA-N
MW321.90 g/mol
LogP6.09
Rot. Bonds11

About 1-(1-chlorododecyl)benzotriazole

1-(1-chlorododecyl)benzotriazole (PubChem CID 4561404) has the molecular formula C18H28ClN3 and a molecular weight of 321.90 g/mol. Its IUPAC name is 1-(1-chlorododecyl)benzotriazole.

Molecular Properties

Compound Name1-(1-chlorododecyl)benzotriazole
PubChem CID4561404
Molecular FormulaC18H28ClN3
Molecular Weight321.90 g/mol
Exact Mass321.20
IUPAC Name1-(1-chlorododecyl)benzotriazole
SMILESCCCCCCCCCCCC(Cl)n1nnc2ccccc21
InChIInChI=1S/C18H28ClN3/c1-2-3-4-5-6-7-8-9-10-15-18(19)22-17-14-12-11-13-16(17)20-21-22/h11-14,18H,2-10,15H2,1H3
InChIKeyOOMBBNPHKHOZGJ-UHFFFAOYSA-N
XLogP6.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.90
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(1-ethoxyoctyl)benzotriazole
CID 169096001
1-octan-3-ylbenzotriazole;hydrobromide
CID 174928412
1-(1-phenoxyhexyl)benzotriazole
CID 3453762
1-[1-(1-methylpyrrol-3-yl)nonyl]benzotriazole
CID 4610097
N-[1-(benzotriazol-1-yl)ethyl]-N-dodecyldodecan-1-amine
CID 67608822
1-(1-methylsulfanylpentyl)benzotriazole
CID 3754515
2-[1-(benzotriazol-1-yl)nonyl]-1,3-benzoxazole
CID 3709134
1-(1,1,1-trifluoropentan-2-yl)benzotriazole
CID 70935119
1-tridecylbenzotriazole
CID 21059042
silver 1-octylbenzotriazole
CID 19818350
3-(benzotriazol-1-yl)butan-1-ol
CID 130123820
(3S)-3-(benzotriazol-1-yl)butan-1-ol
CID 102325183

Frequently Asked Questions

What is the IUPAC name of 1-(1-chlorododecyl)benzotriazole?
The IUPAC name of 1-(1-chlorododecyl)benzotriazole (CID 4561404) is 1-(1-chlorododecyl)benzotriazole.
What is the SMILES notation for 1-(1-chlorododecyl)benzotriazole?
The canonical SMILES for 1-(1-chlorododecyl)benzotriazole is CCCCCCCCCCCC(Cl)n1nnc2ccccc21.
What is the InChIKey of 1-(1-chlorododecyl)benzotriazole?
The InChIKey is OOMBBNPHKHOZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3/c1-2-3-4-5-6-7-8-9-10-15-18(19)22-17-14-12-11-13-16(17)20-21-22/h11-14,18H,2-10,15H2,1H3.
What are the key properties of 1-(1-chlorododecyl)benzotriazole?
1-(1-chlorododecyl)benzotriazole has a molecular weight of 321.90 g/mol, XLogP of 6.09, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chlorododecyl)benzotriazole is sourced from PubChem (CID 4561404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).