1-methyl-3-(5,5,5-trichloropentyl)benzotriazol-1-ium

C12H15Cl3N3+ — CID 15998887

IUPAC1-methyl-3-(5,5,5-trichloropentyl)benzotriazol-1-ium
SMILESC[n+]1nn(CCCCC(Cl)(Cl)Cl)c2ccccc21
InChIInChI=1S/C12H15Cl3N3/c1-17-10-6-2-3-7-11(10)18(16-17)9-5-4-8-12(13,14)15/h2-3,6-7H,4-5,8-9H2,1H3/q+1
InChIKeyQVVTXEHFRDIDLF-UHFFFAOYSA-N
MW307.63 g/mol
LogP3.40
Rot. Bonds4

About 1-methyl-3-(5,5,5-trichloropentyl)benzotriazol-1-ium

1-methyl-3-(5,5,5-trichloropentyl)benzotriazol-1-ium (PubChem CID 15998887) has the molecular formula C12H15Cl3N3+ and a molecular weight of 307.63 g/mol. Its IUPAC name is 1-methyl-3-(5,5,5-trichloropentyl)benzotriazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-(5,5,5-trichloropentyl)benzotriazol-1-ium
PubChem CID15998887
Molecular FormulaC12H15Cl3N3+
Molecular Weight307.63 g/mol
Exact Mass306.03
IUPAC Name1-methyl-3-(5,5,5-trichloropentyl)benzotriazol-1-ium
SMILESC[n+]1nn(CCCCC(Cl)(Cl)Cl)c2ccccc21
InChIInChI=1S/C12H15Cl3N3/c1-17-10-6-2-3-7-11(10)18(16-17)9-5-4-8-12(13,14)15/h2-3,6-7H,4-5,8-9H2,1H3/q+1
InChIKeyQVVTXEHFRDIDLF-UHFFFAOYSA-N
XLogP3.40
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.63
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-3-(5,5,5-trichloropentyl)benzotriazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(5,5,5-trichloropentyl)benzotriazol-1-ium?
The IUPAC name of 1-methyl-3-(5,5,5-trichloropentyl)benzotriazol-1-ium (CID 15998887) is 1-methyl-3-(5,5,5-trichloropentyl)benzotriazol-1-ium.
What is the SMILES notation for 1-methyl-3-(5,5,5-trichloropentyl)benzotriazol-1-ium?
The canonical SMILES for 1-methyl-3-(5,5,5-trichloropentyl)benzotriazol-1-ium is C[n+]1nn(CCCCC(Cl)(Cl)Cl)c2ccccc21.
What is the InChIKey of 1-methyl-3-(5,5,5-trichloropentyl)benzotriazol-1-ium?
The InChIKey is QVVTXEHFRDIDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3N3/c1-17-10-6-2-3-7-11(10)18(16-17)9-5-4-8-12(13,14)15/h2-3,6-7H,4-5,8-9H2,1H3/q+1.
What are the key properties of 1-methyl-3-(5,5,5-trichloropentyl)benzotriazol-1-ium?
1-methyl-3-(5,5,5-trichloropentyl)benzotriazol-1-ium has a molecular weight of 307.63 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(5,5,5-trichloropentyl)benzotriazol-1-ium is sourced from PubChem (CID 15998887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).