[3-butoxy-5-(3-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone

C17H16ClN3O3 — CID 3512072

IUPAC[3-butoxy-5-(3-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
SMILESCCCCOc1nc(-c2cccc(Cl)c2)n(C(=O)c2ccco2)n1
InChIInChI=1S/C17H16ClN3O3/c1-2-3-9-24-17-19-15(12-6-4-7-13(18)11-12)21(20-17)16(22)14-8-5-10-23-14/h4-8,10-11H,2-3,9H2,1H3
InChIKeyZLRRKUJCAZLBDQ-UHFFFAOYSA-N
MW345.79 g/mol
LogP4.06
Rot. Bonds6

About [3-butoxy-5-(3-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone

[3-butoxy-5-(3-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone (PubChem CID 3512072) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is [3-butoxy-5-(3-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[3-butoxy-5-(3-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
PubChem CID3512072
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name[3-butoxy-5-(3-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
SMILESCCCCOc1nc(-c2cccc(Cl)c2)n(C(=O)c2ccco2)n1
InChIInChI=1S/C17H16ClN3O3/c1-2-3-9-24-17-19-15(12-6-4-7-13(18)11-12)21(20-17)16(22)14-8-5-10-23-14/h4-8,10-11H,2-3,9H2,1H3
InChIKeyZLRRKUJCAZLBDQ-UHFFFAOYSA-N
XLogP4.06
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 54.06
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

[5-(2,4-dichlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
CID 42726641
[5-(3-chlorophenyl)-3-propoxy-1,2,4-triazol-1-yl]-(3,4-dichlorophenyl)methanone
CID 42730241
[3-ethoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone
CID 42726666
(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
1-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]heptan-1-one
CID 42730223
1-[5-(3-chlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one
CID 42730413
furan-2-yl-(3-methoxy-5-phenyl-1,2,4-triazol-1-yl)methanone
CID 42727133
[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
butyl 2-(3-chlorophenyl)-3-(furan-2-carbonyl)-1,3-thiazolidine-4-carboxylate
CID 42729576

Frequently Asked Questions

What is the IUPAC name of [3-butoxy-5-(3-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [3-butoxy-5-(3-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone (CID 3512072) is [3-butoxy-5-(3-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [3-butoxy-5-(3-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [3-butoxy-5-(3-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone is CCCCOc1nc(-c2cccc(Cl)c2)n(C(=O)c2ccco2)n1.
What is the InChIKey of [3-butoxy-5-(3-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone?
The InChIKey is ZLRRKUJCAZLBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-2-3-9-24-17-19-15(12-6-4-7-13(18)11-12)21(20-17)16(22)14-8-5-10-23-14/h4-8,10-11H,2-3,9H2,1H3.
What are the key properties of [3-butoxy-5-(3-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone?
[3-butoxy-5-(3-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone has a molecular weight of 345.79 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butoxy-5-(3-chlorophenyl)-1,2,4-triazol-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 3512072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).