1-hexyl-3-oxidobenzotriazol-3-ium

C12H17N3O — CID 3758015

IUPAC1-hexyl-3-oxidobenzotriazol-3-ium
SMILESCCCCCCn1n[n+]([O-])c2ccccc21
InChIInChI=1S/C12H17N3O/c1-2-3-4-7-10-14-11-8-5-6-9-12(11)15(16)13-14/h5-6,8-9H,2-4,7,10H2,1H3
InChIKeyKKBBVTILNOROJV-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.25
Rot. Bonds5

About 1-hexyl-3-oxidobenzotriazol-3-ium

1-hexyl-3-oxidobenzotriazol-3-ium (PubChem CID 3758015) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-hexyl-3-oxidobenzotriazol-3-ium.

Molecular Properties

Compound Name1-hexyl-3-oxidobenzotriazol-3-ium
PubChem CID3758015
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name1-hexyl-3-oxidobenzotriazol-3-ium
SMILESCCCCCCn1n[n+]([O-])c2ccccc21
InChIInChI=1S/C12H17N3O/c1-2-3-4-7-10-14-11-8-5-6-9-12(11)15(16)13-14/h5-6,8-9H,2-4,7,10H2,1H3
InChIKeyKKBBVTILNOROJV-UHFFFAOYSA-N
XLogP2.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-Methylbenzotriazole
CID 25902
1-Benzyl-1H-benzotriazole
CID 521212
1-Phenyl-1,2,3-benzotriazole
CID 136693
1-Ethylbenzotriazole
CID 27939
1H-Benzotriazole-1-methanol
CID 224169
2-(1H-1,2,3-benzotriazol-1-yl)acetonitrile
CID 786302
(1H-1,2,3-Benzotriazol-1-ylmethyl)dimethylamine
CID 825297
2-{4-[(Methylethyl)amino]phenyl}-2-hydrobenzotriazol-1-ol
CID 727193
1-Phenethyl-1H-benzo[d][1,2,3]triazole
CID 733621
3-(1H-benzotriazol-1-yl)propanenitrile
CID 243414
1-(Methoxymethyl)-1H-benzotriazole
CID 542390
1-Propargyl-1H-benzotriazole
CID 727001

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-oxidobenzotriazol-3-ium?
The IUPAC name of 1-hexyl-3-oxidobenzotriazol-3-ium (CID 3758015) is 1-hexyl-3-oxidobenzotriazol-3-ium.
What is the SMILES notation for 1-hexyl-3-oxidobenzotriazol-3-ium?
The canonical SMILES for 1-hexyl-3-oxidobenzotriazol-3-ium is CCCCCCn1n[n+]([O-])c2ccccc21.
What is the InChIKey of 1-hexyl-3-oxidobenzotriazol-3-ium?
The InChIKey is KKBBVTILNOROJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-2-3-4-7-10-14-11-8-5-6-9-12(11)15(16)13-14/h5-6,8-9H,2-4,7,10H2,1H3.
What are the key properties of 1-hexyl-3-oxidobenzotriazol-3-ium?
1-hexyl-3-oxidobenzotriazol-3-ium has a molecular weight of 219.29 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-oxidobenzotriazol-3-ium is sourced from PubChem (CID 3758015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).