5-dodecyl-2H-benzotriazole

C18H29N3 — CID 18407904

IUPAC5-dodecyl-2H-benzotriazole
SMILESCCCCCCCCCCCCc1ccc2n[nH]nc2c1
InChIInChI=1S/C18H29N3/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17-18(15-16)20-21-19-17/h13-15H,2-12H2,1H3,(H,19,20,21)
InChIKeyZCBYJYRFEIOUMN-UHFFFAOYSA-N
MW287.45 g/mol
LogP5.42
Rot. Bonds11

About 5-dodecyl-2H-benzotriazole

5-dodecyl-2H-benzotriazole (PubChem CID 18407904) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is 5-dodecyl-2H-benzotriazole.

Molecular Properties

Compound Name5-dodecyl-2H-benzotriazole
PubChem CID18407904
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name5-dodecyl-2H-benzotriazole
SMILESCCCCCCCCCCCCc1ccc2n[nH]nc2c1
InChIInChI=1S/C18H29N3/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17-18(15-16)20-21-19-17/h13-15H,2-12H2,1H3,(H,19,20,21)
InChIKeyZCBYJYRFEIOUMN-UHFFFAOYSA-N
XLogP5.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.45
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-dodecyl-2H-benzotriazole?
The IUPAC name of 5-dodecyl-2H-benzotriazole (CID 18407904) is 5-dodecyl-2H-benzotriazole.
What is the SMILES notation for 5-dodecyl-2H-benzotriazole?
The canonical SMILES for 5-dodecyl-2H-benzotriazole is CCCCCCCCCCCCc1ccc2n[nH]nc2c1.
What is the InChIKey of 5-dodecyl-2H-benzotriazole?
The InChIKey is ZCBYJYRFEIOUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17-18(15-16)20-21-19-17/h13-15H,2-12H2,1H3,(H,19,20,21).
What are the key properties of 5-dodecyl-2H-benzotriazole?
5-dodecyl-2H-benzotriazole has a molecular weight of 287.45 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecyl-2H-benzotriazole is sourced from PubChem (CID 18407904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).