1-hexylbenzotriazole

C12H17N3 — CID 4202453

IUPAC1-hexylbenzotriazole
SMILESCCCCCCn1nnc2ccccc21
InChIInChI=1S/C12H17N3/c1-2-3-4-7-10-15-12-9-6-5-8-11(12)13-14-15/h5-6,8-9H,2-4,7,10H2,1H3
InChIKeyVIPOGZMHJSYGIH-UHFFFAOYSA-N
MW203.29 g/mol
LogP3.01
Rot. Bonds5

About 1-hexylbenzotriazole

1-hexylbenzotriazole (PubChem CID 4202453) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 1-hexylbenzotriazole.

Molecular Properties

Compound Name1-hexylbenzotriazole
PubChem CID4202453
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name1-hexylbenzotriazole
SMILESCCCCCCn1nnc2ccccc21
InChIInChI=1S/C12H17N3/c1-2-3-4-7-10-15-12-9-6-5-8-11(12)13-14-15/h5-6,8-9H,2-4,7,10H2,1H3
InChIKeyVIPOGZMHJSYGIH-UHFFFAOYSA-N
XLogP3.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-hexylbenzotriazole?
The IUPAC name of 1-hexylbenzotriazole (CID 4202453) is 1-hexylbenzotriazole.
What is the SMILES notation for 1-hexylbenzotriazole?
The canonical SMILES for 1-hexylbenzotriazole is CCCCCCn1nnc2ccccc21.
What is the InChIKey of 1-hexylbenzotriazole?
The InChIKey is VIPOGZMHJSYGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-2-3-4-7-10-15-12-9-6-5-8-11(12)13-14-15/h5-6,8-9H,2-4,7,10H2,1H3.
What are the key properties of 1-hexylbenzotriazole?
1-hexylbenzotriazole has a molecular weight of 203.29 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylbenzotriazole is sourced from PubChem (CID 4202453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).