1-[5-(3-chlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one

C19H26ClN3O3 — CID 42730413

IUPAC1-[5-(3-chlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)n1nc(OCCOC)nc1-c1cccc(Cl)c1
InChIInChI=1S/C19H26ClN3O3/c1-4-6-8-14(5-2)18(24)23-17(15-9-7-10-16(20)13-15)21-19(22-23)26-12-11-25-3/h7,9-10,13-14H,4-6,8,11-12H2,1-3H3
InChIKeyQSFYTYCFDBMPEP-UHFFFAOYSA-N
MW379.89 g/mol
LogP4.48
Rot. Bonds10

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

1-[5-(3-chlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one (PubChem CID 42730413) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is 1-[5-(3-chlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one.

Molecular Properties

Compound Name1-[5-(3-chlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one
PubChem CID42730413
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Name1-[5-(3-chlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)n1nc(OCCOC)nc1-c1cccc(Cl)c1
InChIInChI=1S/C19H26ClN3O3/c1-4-6-8-14(5-2)18(24)23-17(15-9-7-10-16(20)13-15)21-19(22-23)26-12-11-25-3/h7,9-10,13-14H,4-6,8,11-12H2,1-3H3
InChIKeyQSFYTYCFDBMPEP-UHFFFAOYSA-N
XLogP4.48
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-butoxy-5-(3-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
CID 3512072
2-ethyl-1-(3-propoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)hexan-1-one
CID 42731249
[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
(2-chlorophenyl)-[5-(3-chlorophenyl)-3-(2-ethoxyethoxy)-1,2,4-triazol-1-yl]methanone
CID 42730398
(2-chlorophenyl)-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]methanone
CID 42730210
(2R)-1-[5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one
CID 92736623
[5-(3-chlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-(4-methoxyphenyl)methanone
CID 42730372
[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
1-[5-(4-ethylphenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]butan-1-one
CID 42731117
3-chloro-1-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-2,2-dimethylpropan-1-one
CID 42729942

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one?
The IUPAC name of 1-[5-(3-chlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one (CID 42730413) is 1-[5-(3-chlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one.
What is the SMILES notation for 1-[5-(3-chlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one?
The canonical SMILES for 1-[5-(3-chlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one is CCCCC(CC)C(=O)n1nc(OCCOC)nc1-c1cccc(Cl)c1.
What is the InChIKey of 1-[5-(3-chlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one?
The InChIKey is QSFYTYCFDBMPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3/c1-4-6-8-14(5-2)18(24)23-17(15-9-7-10-16(20)13-15)21-19(22-23)26-12-11-25-3/h7,9-10,13-14H,4-6,8,11-12H2,1-3H3.
What are the key properties of 1-[5-(3-chlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one?
1-[5-(3-chlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one has a molecular weight of 379.89 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one is sourced from PubChem (CID 42730413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).