3-chloro-2,2-dimethyl-1-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]propan-1-one

C17H22ClN3O2 — CID 42729497

IUPAC3-chloro-2,2-dimethyl-1-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]propan-1-one
SMILESCc1ccccc1-c1nc(OC(C)C)nn1C(=O)C(C)(C)CCl
InChIInChI=1S/C17H22ClN3O2/c1-11(2)23-16-19-14(13-9-7-6-8-12(13)3)21(20-16)15(22)17(4,5)10-18/h6-9,11H,10H2,1-5H3
InChIKeyDBIJHOJLJGKLGB-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.95
Rot. Bonds5

About 3-chloro-2,2-dimethyl-1-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]propan-1-one

3-chloro-2,2-dimethyl-1-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]propan-1-one (PubChem CID 42729497) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-1-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-1-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]propan-1-one
PubChem CID42729497
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name3-chloro-2,2-dimethyl-1-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]propan-1-one
SMILESCc1ccccc1-c1nc(OC(C)C)nn1C(=O)C(C)(C)CCl
InChIInChI=1S/C17H22ClN3O2/c1-11(2)23-16-19-14(13-9-7-6-8-12(13)3)21(20-16)15(22)17(4,5)10-18/h6-9,11H,10H2,1-5H3
InChIKeyDBIJHOJLJGKLGB-UHFFFAOYSA-N
XLogP3.95
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-2,2-dimethyl-1-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]propan-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

(2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729510
(4-ethylphenyl)-[5-(2-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone
CID 42730353
3-chloro-1-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
CID 42729942
4-ethyl-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778395
(4-fluorophenyl)-[5-(2-fluorophenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone
CID 42730347
4-chloro-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665230
(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
2-bromo-N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 46124548
N-[4-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide
CID 1029147
(4-ethylphenyl)-[5-(4-ethylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]methanone
CID 1062093

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-1-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]propan-1-one?
The IUPAC name of 3-chloro-2,2-dimethyl-1-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]propan-1-one (CID 42729497) is 3-chloro-2,2-dimethyl-1-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-2,2-dimethyl-1-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-2,2-dimethyl-1-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]propan-1-one is Cc1ccccc1-c1nc(OC(C)C)nn1C(=O)C(C)(C)CCl.
What is the InChIKey of 3-chloro-2,2-dimethyl-1-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]propan-1-one?
The InChIKey is DBIJHOJLJGKLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-11(2)23-16-19-14(13-9-7-6-8-12(13)3)21(20-16)15(22)17(4,5)10-18/h6-9,11H,10H2,1-5H3.
What are the key properties of 3-chloro-2,2-dimethyl-1-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]propan-1-one?
3-chloro-2,2-dimethyl-1-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]propan-1-one has a molecular weight of 335.84 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-1-[5-(2-methylphenyl)-3-propan-2-yloxy-1,2,4-triazol-1-yl]propan-1-one is sourced from PubChem (CID 42729497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).