4-(5-methoxyhexyl)-2H-benzotriazole

C13H19N3O — CID 175379430

IUPAC4-(5-methoxyhexyl)-2H-benzotriazole
SMILESCOC(C)CCCCc1cccc2n[nH]nc12
InChIInChI=1S/C13H19N3O/c1-10(17-2)6-3-4-7-11-8-5-9-12-13(11)15-16-14-12/h5,8-10H,3-4,6-7H2,1-2H3,(H,14,15,16)
InChIKeyQSWOEPFRLTVHPT-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.71
Rot. Bonds6

About 4-(5-methoxyhexyl)-2H-benzotriazole

4-(5-methoxyhexyl)-2H-benzotriazole (PubChem CID 175379430) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-(5-methoxyhexyl)-2H-benzotriazole.

Molecular Properties

Compound Name4-(5-methoxyhexyl)-2H-benzotriazole
PubChem CID175379430
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name4-(5-methoxyhexyl)-2H-benzotriazole
SMILESCOC(C)CCCCc1cccc2n[nH]nc12
InChIInChI=1S/C13H19N3O/c1-10(17-2)6-3-4-7-11-8-5-9-12-13(11)15-16-14-12/h5,8-10H,3-4,6-7H2,1-2H3,(H,14,15,16)
InChIKeyQSWOEPFRLTVHPT-UHFFFAOYSA-N
XLogP2.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
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 4-(5-methoxyhexyl)-2H-benzotriazole?
The IUPAC name of 4-(5-methoxyhexyl)-2H-benzotriazole (CID 175379430) is 4-(5-methoxyhexyl)-2H-benzotriazole.
What is the SMILES notation for 4-(5-methoxyhexyl)-2H-benzotriazole?
The canonical SMILES for 4-(5-methoxyhexyl)-2H-benzotriazole is COC(C)CCCCc1cccc2n[nH]nc12.
What is the InChIKey of 4-(5-methoxyhexyl)-2H-benzotriazole?
The InChIKey is QSWOEPFRLTVHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-10(17-2)6-3-4-7-11-8-5-9-12-13(11)15-16-14-12/h5,8-10H,3-4,6-7H2,1-2H3,(H,14,15,16).
What are the key properties of 4-(5-methoxyhexyl)-2H-benzotriazole?
4-(5-methoxyhexyl)-2H-benzotriazole has a molecular weight of 233.31 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxyhexyl)-2H-benzotriazole is sourced from PubChem (CID 175379430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).