benzotriazol-1-yl-(3-bromo-4-butoxyphenyl)methanone

C17H16BrN3O2 — CID 4955703

IUPACbenzotriazol-1-yl-(3-bromo-4-butoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)n2nnc3ccccc32)cc1Br
InChIInChI=1S/C17H16BrN3O2/c1-2-3-10-23-16-9-8-12(11-13(16)18)17(22)21-15-7-5-4-6-14(15)19-20-21/h4-9,11H,2-3,10H2,1H3
InChIKeyADYNQDVWXJVPOD-UHFFFAOYSA-N
MW374.24 g/mol
LogP4.06
Rot. Bonds5

About benzotriazol-1-yl-(3-bromo-4-butoxyphenyl)methanone

benzotriazol-1-yl-(3-bromo-4-butoxyphenyl)methanone (PubChem CID 4955703) has the molecular formula C17H16BrN3O2 and a molecular weight of 374.24 g/mol. Its IUPAC name is benzotriazol-1-yl-(3-bromo-4-butoxyphenyl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(3-bromo-4-butoxyphenyl)methanone
PubChem CID4955703
Molecular FormulaC17H16BrN3O2
Molecular Weight374.24 g/mol
Exact Mass373.04
IUPAC Namebenzotriazol-1-yl-(3-bromo-4-butoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)n2nnc3ccccc32)cc1Br
InChIInChI=1S/C17H16BrN3O2/c1-2-3-10-23-16-9-8-12(11-13(16)18)17(22)21-15-7-5-4-6-14(15)19-20-21/h4-9,11H,2-3,10H2,1H3
InChIKeyADYNQDVWXJVPOD-UHFFFAOYSA-N
XLogP4.06
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzotriazol-1-yl-(3-bromo-4-butoxyphenyl)methanone 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 benzotriazol-1-yl-(3-bromo-4-butoxyphenyl)methanone?
The IUPAC name of benzotriazol-1-yl-(3-bromo-4-butoxyphenyl)methanone (CID 4955703) is benzotriazol-1-yl-(3-bromo-4-butoxyphenyl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(3-bromo-4-butoxyphenyl)methanone?
The canonical SMILES for benzotriazol-1-yl-(3-bromo-4-butoxyphenyl)methanone is CCCCOc1ccc(C(=O)n2nnc3ccccc32)cc1Br.
What is the InChIKey of benzotriazol-1-yl-(3-bromo-4-butoxyphenyl)methanone?
The InChIKey is ADYNQDVWXJVPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2/c1-2-3-10-23-16-9-8-12(11-13(16)18)17(22)21-15-7-5-4-6-14(15)19-20-21/h4-9,11H,2-3,10H2,1H3.
What are the key properties of benzotriazol-1-yl-(3-bromo-4-butoxyphenyl)methanone?
benzotriazol-1-yl-(3-bromo-4-butoxyphenyl)methanone has a molecular weight of 374.24 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(3-bromo-4-butoxyphenyl)methanone is sourced from PubChem (CID 4955703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).