1-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one

C22H25N3O3 — CID 42729968

IUPAC1-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
SMILESCCOCCOc1nc(-c2ccccc2C)n(C(=O)CCc2ccccc2)n1
InChIInChI=1S/C22H25N3O3/c1-3-27-15-16-28-22-23-21(19-12-8-7-9-17(19)2)25(24-22)20(26)14-13-18-10-5-4-6-11-18/h4-12H,3,13-16H2,1-2H3
InChIKeyMYDMGGKIVWMCSQ-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.94
Rot. Bonds9

About 1-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one

1-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one (PubChem CID 42729968) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
PubChem CID42729968
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name1-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
SMILESCCOCCOc1nc(-c2ccccc2C)n(C(=O)CCc2ccccc2)n1
InChIInChI=1S/C22H25N3O3/c1-3-27-15-16-28-22-23-21(19-12-8-7-9-17(19)2)25(24-22)20(26)14-13-18-10-5-4-6-11-18/h4-12H,3,13-16H2,1-2H3
InChIKeyMYDMGGKIVWMCSQ-UHFFFAOYSA-N
XLogP3.94
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one 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

[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-(4-hexylphenyl)methanone
CID 42729974
1-[3-(2-ethoxyethoxy)-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]hexan-1-one
CID 42731192
N-[4-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]hexanamide
CID 4565410
N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 24718282
[3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
CID 42730038
N-[3-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
CID 42810027
(2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone
CID 42730398
N-[4-[3-methoxy-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]-3-phenylpropanamide
CID 1029177
(2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729510
(4-fluorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729509
(4-methoxyphenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 1061987
[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
CID 42729512

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one (CID 42729968) is 1-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one is CCOCCOc1nc(-c2ccccc2C)n(C(=O)CCc2ccccc2)n1.
What is the InChIKey of 1-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one?
The InChIKey is MYDMGGKIVWMCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-3-27-15-16-28-22-23-21(19-12-8-7-9-17(19)2)25(24-22)20(26)14-13-18-10-5-4-6-11-18/h4-12H,3,13-16H2,1-2H3.
What are the key properties of 1-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one?
1-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one has a molecular weight of 379.46 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 42729968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).