6-butoxy-2-phenylbenzotriazol-5-amine

C16H18N4O — CID 12936214

IUPAC6-butoxy-2-phenylbenzotriazol-5-amine
SMILESCCCCOc1cc2nn(-c3ccccc3)nc2cc1N
InChIInChI=1S/C16H18N4O/c1-2-3-9-21-16-11-15-14(10-13(16)17)18-20(19-15)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9,17H2,1H3
InChIKeyWBDHZGGFXUXUDP-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.18
Rot. Bonds5

About 6-butoxy-2-phenylbenzotriazol-5-amine

6-butoxy-2-phenylbenzotriazol-5-amine (PubChem CID 12936214) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 6-butoxy-2-phenylbenzotriazol-5-amine.

Molecular Properties

Compound Name6-butoxy-2-phenylbenzotriazol-5-amine
PubChem CID12936214
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name6-butoxy-2-phenylbenzotriazol-5-amine
SMILESCCCCOc1cc2nn(-c3ccccc3)nc2cc1N
InChIInChI=1S/C16H18N4O/c1-2-3-9-21-16-11-15-14(10-13(16)17)18-20(19-15)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9,17H2,1H3
InChIKeyWBDHZGGFXUXUDP-UHFFFAOYSA-N
XLogP3.18
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-2-phenylbenzotriazol-5-amine?
The IUPAC name of 6-butoxy-2-phenylbenzotriazol-5-amine (CID 12936214) is 6-butoxy-2-phenylbenzotriazol-5-amine.
What is the SMILES notation for 6-butoxy-2-phenylbenzotriazol-5-amine?
The canonical SMILES for 6-butoxy-2-phenylbenzotriazol-5-amine is CCCCOc1cc2nn(-c3ccccc3)nc2cc1N.
What is the InChIKey of 6-butoxy-2-phenylbenzotriazol-5-amine?
The InChIKey is WBDHZGGFXUXUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-2-3-9-21-16-11-15-14(10-13(16)17)18-20(19-15)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9,17H2,1H3.
What are the key properties of 6-butoxy-2-phenylbenzotriazol-5-amine?
6-butoxy-2-phenylbenzotriazol-5-amine has a molecular weight of 282.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-2-phenylbenzotriazol-5-amine is sourced from PubChem (CID 12936214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).