1-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]heptan-1-one

C17H22ClN3O2 — CID 42730223

IUPAC1-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]heptan-1-one
SMILESCCCCCCC(=O)n1nc(OCC)nc1-c1cccc(Cl)c1
InChIInChI=1S/C17H22ClN3O2/c1-3-5-6-7-11-15(22)21-16(19-17(20-21)23-4-2)13-9-8-10-14(18)12-13/h8-10,12H,3-7,11H2,1-2H3
InChIKeyDHZDSHVRHZLUCK-UHFFFAOYSA-N
MW335.84 g/mol
LogP4.61
Rot. Bonds8

About 1-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]heptan-1-one

1-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]heptan-1-one (PubChem CID 42730223) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 1-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]heptan-1-one.

Molecular Properties

Compound Name1-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]heptan-1-one
PubChem CID42730223
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name1-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]heptan-1-one
SMILESCCCCCCC(=O)n1nc(OCC)nc1-c1cccc(Cl)c1
InChIInChI=1S/C17H22ClN3O2/c1-3-5-6-7-11-15(22)21-16(19-17(20-21)23-4-2)13-9-8-10-14(18)12-13/h8-10,12H,3-7,11H2,1-2H3
InChIKeyDHZDSHVRHZLUCK-UHFFFAOYSA-N
XLogP4.61
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl)-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]methanone
CID 42730210
1-[3-butoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]dodecan-1-one
CID 3643520
(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
[5-(3-chlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(3,4-dichlorophenyl)methanone
CID 42730241
1-[3-butoxy-5-(4-tert-butylphenyl)-1,2,4-triazol-1-yl]nonan-1-one
CID 3960635
1-[5-(3-chlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one
CID 42730413
1-(benzenesulfonyl)-5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazole
CID 42730228
1-[5-(2,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]pentan-1-one
CID 42730165
[5-(3-chlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]-naphthalen-1-ylmethanone
CID 42730200
[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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]heptan-1-one?
The IUPAC name of 1-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]heptan-1-one (CID 42730223) is 1-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]heptan-1-one.
What is the SMILES notation for 1-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]heptan-1-one?
The canonical SMILES for 1-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]heptan-1-one is CCCCCCC(=O)n1nc(OCC)nc1-c1cccc(Cl)c1.
What is the InChIKey of 1-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]heptan-1-one?
The InChIKey is DHZDSHVRHZLUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-3-5-6-7-11-15(22)21-16(19-17(20-21)23-4-2)13-9-8-10-14(18)12-13/h8-10,12H,3-7,11H2,1-2H3.
What are the key properties of 1-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]heptan-1-one?
1-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]heptan-1-one has a molecular weight of 335.84 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]heptan-1-one is sourced from PubChem (CID 42730223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).