1-methyl-3-(1-phenylethyl)benzotriazol-1-ium iodide

C15H16IN3 — CID 44888659

IUPAC1-methyl-3-(1-phenylethyl)benzotriazol-1-ium iodide
SMILESCC(c1ccccc1)n1n[n+](C)c2ccccc21.[I-]
InChIInChI=1S/C15H16N3.HI/c1-12(13-8-4-3-5-9-13)18-15-11-7-6-10-14(15)17(2)16-18;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyKUPAJCCVKMMRST-UHFFFAOYSA-M
MW365.22 g/mol
LogP-0.53
Rot. Bonds2

About 1-methyl-3-(1-phenylethyl)benzotriazol-1-ium iodide

1-methyl-3-(1-phenylethyl)benzotriazol-1-ium iodide (PubChem CID 44888659) has the molecular formula C15H16IN3 and a molecular weight of 365.22 g/mol. Its IUPAC name is 1-methyl-3-(1-phenylethyl)benzotriazol-1-ium iodide.

Molecular Properties

Compound Name1-methyl-3-(1-phenylethyl)benzotriazol-1-ium iodide
PubChem CID44888659
Molecular FormulaC15H16IN3
Molecular Weight365.22 g/mol
Exact Mass365.04
IUPAC Name1-methyl-3-(1-phenylethyl)benzotriazol-1-ium iodide
SMILESCC(c1ccccc1)n1n[n+](C)c2ccccc21.[I-]
InChIInChI=1S/C15H16N3.HI/c1-12(13-8-4-3-5-9-13)18-15-11-7-6-10-14(15)17(2)16-18;/h3-12H,1-2H3;1H/q+1;/p-1
InChIKeyKUPAJCCVKMMRST-UHFFFAOYSA-M
XLogP-0.53
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethenyl-3-methylbenzotriazol-3-ium
CID 3632348
1,3-bis(1-phenylethyl)benzimidazol-3-ium
CID 72803194
1-(1-phenylethyl)tetrazol-5-amine
CID 19981424
9-(1-phenylethyl)carbazole
CID 154375313
2-ethyl-1-[(1R)-1-phenylethyl]benzimidazole
CID 962439
[5-methyl-1-(1-phenylethyl)triazol-4-yl]methanol
CID 82206167
4-methyl-1-(1-phenylethyl)pyrazol-5-amine
CID 43148081
3-phenyl-4-(1-phenylethyl)-1,2,4-triazole
CID 141287067
2-(1-phenylethyl)-4H-1,2,4-triazol-3-one
CID 137099420
1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium
CID 87086317
3-fluoro-1-(1-phenylethyl)pyrazole-5-carboxylic acid
CID 155893876
3,5-diethyl-1-(1-phenylethyl)pyrazol-4-amine
CID 82702115

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1-phenylethyl)benzotriazol-1-ium iodide?
The IUPAC name of 1-methyl-3-(1-phenylethyl)benzotriazol-1-ium iodide (CID 44888659) is 1-methyl-3-(1-phenylethyl)benzotriazol-1-ium iodide.
What is the SMILES notation for 1-methyl-3-(1-phenylethyl)benzotriazol-1-ium iodide?
The canonical SMILES for 1-methyl-3-(1-phenylethyl)benzotriazol-1-ium iodide is CC(c1ccccc1)n1n[n+](C)c2ccccc21.[I-].
What is the InChIKey of 1-methyl-3-(1-phenylethyl)benzotriazol-1-ium iodide?
The InChIKey is KUPAJCCVKMMRST-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16N3.HI/c1-12(13-8-4-3-5-9-13)18-15-11-7-6-10-14(15)17(2)16-18;/h3-12H,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-3-(1-phenylethyl)benzotriazol-1-ium iodide?
1-methyl-3-(1-phenylethyl)benzotriazol-1-ium iodide has a molecular weight of 365.22 g/mol, XLogP of -0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1-phenylethyl)benzotriazol-1-ium iodide is sourced from PubChem (CID 44888659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).