1-[5-(2,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]pentan-1-one

C17H21Cl2N3O2 — CID 42730165

IUPAC1-[5-(2,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]pentan-1-one
SMILESCCCCC(=O)n1nc(OCC(C)C)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H21Cl2N3O2/c1-4-5-6-15(23)22-16(13-8-7-12(18)9-14(13)19)20-17(21-22)24-10-11(2)3/h7-9,11H,4-6,10H2,1-3H3
InChIKeyJAOGAHULUDDEAG-UHFFFAOYSA-N
MW370.28 g/mol
LogP5.12
Rot. Bonds7

About 1-[5-(2,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]pentan-1-one

1-[5-(2,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]pentan-1-one (PubChem CID 42730165) has the molecular formula C17H21Cl2N3O2 and a molecular weight of 370.28 g/mol. Its IUPAC name is 1-[5-(2,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[5-(2,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]pentan-1-one
PubChem CID42730165
Molecular FormulaC17H21Cl2N3O2
Molecular Weight370.28 g/mol
Exact Mass369.10
IUPAC Name1-[5-(2,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]pentan-1-one
SMILESCCCCC(=O)n1nc(OCC(C)C)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H21Cl2N3O2/c1-4-5-6-15(23)22-16(13-8-7-12(18)9-14(13)19)20-17(21-22)24-10-11(2)3/h7-9,11H,4-6,10H2,1-3H3
InChIKeyJAOGAHULUDDEAG-UHFFFAOYSA-N
XLogP5.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.28
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(2,4-dichlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-3,3-dimethylbutan-1-one
CID 42726642
[5-(2,4-dichlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
CID 42726641
1-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]heptan-1-one
CID 42730223
[5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 42730372
[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(3-chlorophenyl)methanone
CID 42729086
1-[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one
CID 3960635
1-[5-chloro-2-(2-methylpropoxy)phenyl]-3-(diethylamino)propan-1-one
CID 82051260
1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]pentan-1-one
CID 46269766
(2,4-dichlorophenyl)-(3-ethoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)methanone
CID 1062032
(4-fluorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729509
[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
CID 42729512
[3-butoxy-5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-cyclopropylmethanone
CID 42730436

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]pentan-1-one?
The IUPAC name of 1-[5-(2,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]pentan-1-one (CID 42730165) is 1-[5-(2,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]pentan-1-one.
What is the SMILES notation for 1-[5-(2,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]pentan-1-one?
The canonical SMILES for 1-[5-(2,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]pentan-1-one is CCCCC(=O)n1nc(OCC(C)C)nc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[5-(2,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]pentan-1-one?
The InChIKey is JAOGAHULUDDEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O2/c1-4-5-6-15(23)22-16(13-8-7-12(18)9-14(13)19)20-17(21-22)24-10-11(2)3/h7-9,11H,4-6,10H2,1-3H3.
What are the key properties of 1-[5-(2,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]pentan-1-one?
1-[5-(2,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]pentan-1-one has a molecular weight of 370.28 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]pentan-1-one is sourced from PubChem (CID 42730165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).