1-[5-(2,4-dichlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-3,3-dimethylbutan-1-one

C17H21Cl2N3O2 — CID 42726642

IUPAC1-[5-(2,4-dichlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-3,3-dimethylbutan-1-one
SMILESCCCOc1nc(-c2ccc(Cl)cc2Cl)n(C(=O)CC(C)(C)C)n1
InChIInChI=1S/C17H21Cl2N3O2/c1-5-8-24-16-20-15(12-7-6-11(18)9-13(12)19)22(21-16)14(23)10-17(2,3)4/h6-7,9H,5,8,10H2,1-4H3
InChIKeyIYEMSESBAKDEGA-UHFFFAOYSA-N
MW370.28 g/mol
LogP5.12
Rot. Bonds5

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

1-[5-(2,4-dichlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 42726642) has the molecular formula C17H21Cl2N3O2 and a molecular weight of 370.28 g/mol. Its IUPAC name is 1-[5-(2,4-dichlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[5-(2,4-dichlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-3,3-dimethylbutan-1-one
PubChem CID42726642
Molecular FormulaC17H21Cl2N3O2
Molecular Weight370.28 g/mol
Exact Mass369.10
IUPAC Name1-[5-(2,4-dichlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-3,3-dimethylbutan-1-one
SMILESCCCOc1nc(-c2ccc(Cl)cc2Cl)n(C(=O)CC(C)(C)C)n1
InChIInChI=1S/C17H21Cl2N3O2/c1-5-8-24-16-20-15(12-7-6-11(18)9-13(12)19)22(21-16)14(23)10-17(2,3)4/h6-7,9H,5,8,10H2,1-4H3
InChIKeyIYEMSESBAKDEGA-UHFFFAOYSA-N
XLogP5.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

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

Analyze 1-[5-(2,4-dichlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

[5-(2,4-dichlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
CID 42726641
1-[5-(2,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]pentan-1-one
CID 42730165
[5-(3-chlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(3,4-dichlorophenyl)methanone
CID 42730241
1-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]heptan-1-one
CID 42730223
[3-butoxy-5-(4-chlorophenyl)-1,2,4-triazol-1-yl]-cyclopropylmethanone
CID 42730436
1-[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one
CID 3960635
(2,4-dichlorophenyl)-(3-ethoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)methanone
CID 1062032
5-chloro-2-propoxybenzoyl chloride
CID 12863236
(E)-1-[5-(4-methylphenyl)-3-propoxy-1,2,4-triazol-1-yl]-3-phenylprop-2-en-1-one
CID 42729455
1-[5-(3-chlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one
CID 42730413
(2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone
CID 42730398
[3-butoxy-5-(3-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
CID 3512072

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-dichlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[5-(2,4-dichlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-3,3-dimethylbutan-1-one (CID 42726642) is 1-[5-(2,4-dichlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[5-(2,4-dichlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[5-(2,4-dichlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-3,3-dimethylbutan-1-one is CCCOc1nc(-c2ccc(Cl)cc2Cl)n(C(=O)CC(C)(C)C)n1.
What is the InChIKey of 1-[5-(2,4-dichlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is IYEMSESBAKDEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O2/c1-5-8-24-16-20-15(12-7-6-11(18)9-13(12)19)22(21-16)14(23)10-17(2,3)4/h6-7,9H,5,8,10H2,1-4H3.
What are the key properties of 1-[5-(2,4-dichlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-3,3-dimethylbutan-1-one?
1-[5-(2,4-dichlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 370.28 g/mol, XLogP of 5.12, 5 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-propoxy-1,2,4-triazol-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 42726642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).