1-(1-methylbenzotriazol-1-ium-2-yl)-4-phenylbutan-2-one

C17H18N3O+ — CID 57339875

IUPAC1-(1-methylbenzotriazol-1-ium-2-yl)-4-phenylbutan-2-one
SMILESC[n+]1c2ccccc2nn1CC(=O)CCc1ccccc1
InChIInChI=1S/C17H18N3O/c1-19-17-10-6-5-9-16(17)18-20(19)13-15(21)12-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3/q+1
InChIKeyONCLGKDTWFQUDX-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.06
Rot. Bonds5

About 1-(1-methylbenzotriazol-1-ium-2-yl)-4-phenylbutan-2-one

1-(1-methylbenzotriazol-1-ium-2-yl)-4-phenylbutan-2-one (PubChem CID 57339875) has the molecular formula C17H18N3O+ and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-(1-methylbenzotriazol-1-ium-2-yl)-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-(1-methylbenzotriazol-1-ium-2-yl)-4-phenylbutan-2-one
PubChem CID57339875
Molecular FormulaC17H18N3O+
Molecular Weight280.35 g/mol
Exact Mass280.14
IUPAC Name1-(1-methylbenzotriazol-1-ium-2-yl)-4-phenylbutan-2-one
SMILESC[n+]1c2ccccc2nn1CC(=O)CCc1ccccc1
InChIInChI=1S/C17H18N3O/c1-19-17-10-6-5-9-16(17)18-20(19)13-15(21)12-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3/q+1
InChIKeyONCLGKDTWFQUDX-UHFFFAOYSA-N
XLogP2.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylbenzotriazol-1-ium-2-yl)-4-phenylbutan-2-one?
The IUPAC name of 1-(1-methylbenzotriazol-1-ium-2-yl)-4-phenylbutan-2-one (CID 57339875) is 1-(1-methylbenzotriazol-1-ium-2-yl)-4-phenylbutan-2-one.
What is the SMILES notation for 1-(1-methylbenzotriazol-1-ium-2-yl)-4-phenylbutan-2-one?
The canonical SMILES for 1-(1-methylbenzotriazol-1-ium-2-yl)-4-phenylbutan-2-one is C[n+]1c2ccccc2nn1CC(=O)CCc1ccccc1.
What is the InChIKey of 1-(1-methylbenzotriazol-1-ium-2-yl)-4-phenylbutan-2-one?
The InChIKey is ONCLGKDTWFQUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N3O/c1-19-17-10-6-5-9-16(17)18-20(19)13-15(21)12-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3/q+1.
What are the key properties of 1-(1-methylbenzotriazol-1-ium-2-yl)-4-phenylbutan-2-one?
1-(1-methylbenzotriazol-1-ium-2-yl)-4-phenylbutan-2-one has a molecular weight of 280.35 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylbenzotriazol-1-ium-2-yl)-4-phenylbutan-2-one is sourced from PubChem (CID 57339875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).