1-(benzotriazol-1-yl)-4-phenoxybutan-1-one

C16H15N3O2 — CID 2288823

IUPAC1-(benzotriazol-1-yl)-4-phenoxybutan-1-one
SMILESO=C(CCCOc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C16H15N3O2/c20-16(11-6-12-21-13-7-2-1-3-8-13)19-15-10-5-4-9-14(15)17-18-19/h1-5,7-10H,6,11-12H2
InChIKeyMDEBWAIPNBDPTP-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.93
Rot. Bonds5

About 1-(benzotriazol-1-yl)-4-phenoxybutan-1-one

1-(benzotriazol-1-yl)-4-phenoxybutan-1-one (PubChem CID 2288823) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-4-phenoxybutan-1-one
PubChem CID2288823
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name1-(benzotriazol-1-yl)-4-phenoxybutan-1-one
SMILESO=C(CCCOc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C16H15N3O2/c20-16(11-6-12-21-13-7-2-1-3-8-13)19-15-10-5-4-9-14(15)17-18-19/h1-5,7-10H,6,11-12H2
InChIKeyMDEBWAIPNBDPTP-UHFFFAOYSA-N
XLogP2.93
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-4-phenoxybutan-1-one?
The IUPAC name of 1-(benzotriazol-1-yl)-4-phenoxybutan-1-one (CID 2288823) is 1-(benzotriazol-1-yl)-4-phenoxybutan-1-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)-4-phenoxybutan-1-one?
The canonical SMILES for 1-(benzotriazol-1-yl)-4-phenoxybutan-1-one is O=C(CCCOc1ccccc1)n1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-4-phenoxybutan-1-one?
The InChIKey is MDEBWAIPNBDPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c20-16(11-6-12-21-13-7-2-1-3-8-13)19-15-10-5-4-9-14(15)17-18-19/h1-5,7-10H,6,11-12H2.
What are the key properties of 1-(benzotriazol-1-yl)-4-phenoxybutan-1-one?
1-(benzotriazol-1-yl)-4-phenoxybutan-1-one has a molecular weight of 281.32 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-4-phenoxybutan-1-one is sourced from PubChem (CID 2288823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).