[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone

C23H26ClN3O2 — CID 42729086

IUPAC[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone
SMILESCC(C)COc1nc(-c2ccc(C(C)(C)C)cc2)n(C(=O)c2cccc(Cl)c2)n1
InChIInChI=1S/C23H26ClN3O2/c1-15(2)14-29-22-25-20(16-9-11-18(12-10-16)23(3,4)5)27(26-22)21(28)17-7-6-8-19(24)13-17/h6-13,15H,14H2,1-5H3
InChIKeyQSPGLNXZWWIZIB-UHFFFAOYSA-N
MW411.93 g/mol
LogP5.62
Rot. Bonds5

About [5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone

[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone (PubChem CID 42729086) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is [5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone
PubChem CID42729086
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone
SMILESCC(C)COc1nc(-c2ccc(C(C)(C)C)cc2)n(C(=O)c2cccc(Cl)c2)n1
InChIInChI=1S/C23H26ClN3O2/c1-15(2)14-29-22-25-20(16-9-11-18(12-10-16)23(3,4)5)27(26-22)21(28)17-7-6-8-19(24)13-17/h6-13,15H,14H2,1-5H3
InChIKeyQSPGLNXZWWIZIB-UHFFFAOYSA-N
XLogP5.62
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(3-chlorophenyl)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

[5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-fluorophenyl)methanone
CID 1062023
[5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 42730372
(2-bromophenyl)-[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729085
[5-(3-chlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(3,4-dichlorophenyl)methanone
CID 42730241
[3-butoxy-5-(4-ethylphenyl)-1,2,4-triazol-1-yl]-(4-tert-butylphenyl)methanone
CID 3640656
1,3-benzodioxol-5-yl-[5-(4-methoxyphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729433
[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]-(4-butylphenyl)methanone
CID 42730344
[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42729927
1-[5-(4-tert-butylphenyl)-3-ethoxy-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
CID 42730295
(2-chlorophenyl)-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]methanone
CID 42730210
(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

Frequently Asked Questions

What is the IUPAC name of [5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone (CID 42729086) is [5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone is CC(C)COc1nc(-c2ccc(C(C)(C)C)cc2)n(C(=O)c2cccc(Cl)c2)n1.
What is the InChIKey of [5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone?
The InChIKey is QSPGLNXZWWIZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-15(2)14-29-22-25-20(16-9-11-18(12-10-16)23(3,4)5)27(26-22)21(28)17-7-6-8-19(24)13-17/h6-13,15H,14H2,1-5H3.
What are the key properties of [5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone?
[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone has a molecular weight of 411.93 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 42729086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).