benzotriazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone

C21H17N3O3 — CID 4954258

IUPACbenzotriazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OCCOc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C21H17N3O3/c25-21(24-19-12-6-5-11-18(19)22-23-24)17-10-4-7-13-20(17)27-15-14-26-16-8-2-1-3-9-16/h1-13H,14-15H2
InChIKeyTYJCFAIXPQMLQI-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.58
Rot. Bonds6

About benzotriazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone

benzotriazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone (PubChem CID 4954258) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is benzotriazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone
PubChem CID4954258
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Namebenzotriazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone
SMILESO=C(c1ccccc1OCCOc1ccccc1)n1nnc2ccccc21
InChIInChI=1S/C21H17N3O3/c25-21(24-19-12-6-5-11-18(19)22-23-24)17-10-4-7-13-20(17)27-15-14-26-16-8-2-1-3-9-16/h1-13H,14-15H2
InChIKeyTYJCFAIXPQMLQI-UHFFFAOYSA-N
XLogP3.58
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzotriazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone
CID 4952668
benzotriazol-1-yl-(2-ethoxyphenyl)methanone
CID 3418628
azepan-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone
CID 4954316
benzotriazol-1-yl-[4-(2-methylpropoxy)phenyl]methanone
CID 4937009
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
1-[2-(2-phenoxyethoxy)benzoyl]piperidine-4-carboxamide
CID 31302453
1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone
CID 14896987
1-(benzotriazol-1-yl)-2-(2-methoxyphenyl)ethanone
CID 1202370
N-[2-(benzotriazole-1-carbonyl)phenyl]acetamide
CID 3356312
(E)-1-(benzotriazol-1-yl)-3-[4-(4-butoxyphenyl)phenyl]prop-2-en-1-one
CID 67689549
benzotriazol-1-yl-[4-[4-[8-(1,2,4-triazol-1-yl)octoxy]phenyl]phenyl]methanone
CID 56988742
3,4-dihydro-2H-quinolin-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone
CID 4954325

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone?
The IUPAC name of benzotriazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone (CID 4954258) is benzotriazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone.
What is the SMILES notation for benzotriazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone?
The canonical SMILES for benzotriazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone is O=C(c1ccccc1OCCOc1ccccc1)n1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone?
The InChIKey is TYJCFAIXPQMLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-21(24-19-12-6-5-11-18(19)22-23-24)17-10-4-7-13-20(17)27-15-14-26-16-8-2-1-3-9-16/h1-13H,14-15H2.
What are the key properties of benzotriazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone?
benzotriazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone has a molecular weight of 359.39 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone is sourced from PubChem (CID 4954258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).