2-heptylbenzotriazole

C13H19N3 — CID 3789956

IUPAC2-heptylbenzotriazole
SMILESCCCCCCCn1nc2ccccc2n1
InChIInChI=1S/C13H19N3/c1-2-3-4-5-8-11-16-14-12-9-6-7-10-13(12)15-16/h6-7,9-10H,2-5,8,11H2,1H3
InChIKeyPMLFXERZZZPZTB-UHFFFAOYSA-N
MW217.32 g/mol
LogP3.40
Rot. Bonds6

About 2-heptylbenzotriazole

2-heptylbenzotriazole (PubChem CID 3789956) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 2-heptylbenzotriazole.

Molecular Properties

Compound Name2-heptylbenzotriazole
PubChem CID3789956
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name2-heptylbenzotriazole
SMILESCCCCCCCn1nc2ccccc2n1
InChIInChI=1S/C13H19N3/c1-2-3-4-5-8-11-16-14-12-9-6-7-10-13(12)15-16/h6-7,9-10H,2-5,8,11H2,1H3
InChIKeyPMLFXERZZZPZTB-UHFFFAOYSA-N
XLogP3.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 53.40
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 2-heptylbenzotriazole?
The IUPAC name of 2-heptylbenzotriazole (CID 3789956) is 2-heptylbenzotriazole.
What is the SMILES notation for 2-heptylbenzotriazole?
The canonical SMILES for 2-heptylbenzotriazole is CCCCCCCn1nc2ccccc2n1.
What is the InChIKey of 2-heptylbenzotriazole?
The InChIKey is PMLFXERZZZPZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-2-3-4-5-8-11-16-14-12-9-6-7-10-13(12)15-16/h6-7,9-10H,2-5,8,11H2,1H3.
What are the key properties of 2-heptylbenzotriazole?
2-heptylbenzotriazole has a molecular weight of 217.32 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylbenzotriazole is sourced from PubChem (CID 3789956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).