dibenzofuran-2-yl 4-(1,2,4-triazol-1-yl)butanoate

C18H15N3O3 — CID 56805508

IUPACdibenzofuran-2-yl 4-(1,2,4-triazol-1-yl)butanoate
SMILESO=C(CCCn1cncn1)Oc1ccc2oc3ccccc3c2c1
InChIInChI=1S/C18H15N3O3/c22-18(6-3-9-21-12-19-11-20-21)23-13-7-8-17-15(10-13)14-4-1-2-5-16(14)24-17/h1-2,4-5,7-8,10-12H,3,6,9H2
InChIKeyFOZOSZUUNZMTCM-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.56
Rot. Bonds5

About dibenzofuran-2-yl 4-(1,2,4-triazol-1-yl)butanoate

dibenzofuran-2-yl 4-(1,2,4-triazol-1-yl)butanoate (PubChem CID 56805508) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is dibenzofuran-2-yl 4-(1,2,4-triazol-1-yl)butanoate.

Molecular Properties

Compound Namedibenzofuran-2-yl 4-(1,2,4-triazol-1-yl)butanoate
PubChem CID56805508
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Namedibenzofuran-2-yl 4-(1,2,4-triazol-1-yl)butanoate
SMILESO=C(CCCn1cncn1)Oc1ccc2oc3ccccc3c2c1
InChIInChI=1S/C18H15N3O3/c22-18(6-3-9-21-12-19-11-20-21)23-13-7-8-17-15(10-13)14-4-1-2-5-16(14)24-17/h1-2,4-5,7-8,10-12H,3,6,9H2
InChIKeyFOZOSZUUNZMTCM-UHFFFAOYSA-N
XLogP3.56
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dibenzofuran-2-yl 4-(4-bromophenoxy)butanoate
CID 3465330
[4-(4-cyanophenyl)phenyl] 4-(1,2,4-triazol-1-yl)butanoate
CID 166204348
dibenzofuran-2-yl 2-phenoxyacetate
CID 2591809
dibenzofuran-2-yl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 55536611
dibenzofuran-2-yl 2-(1-oxophthalazin-2-yl)acetate
CID 55574924
dibenzofuran-2-yl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 31304362
dibenzofuran-2-yl 2-(4-chlorophenoxy)acetate
CID 5153228
4-methyl-7-[5-(1,2,4-triazol-1-yl)pentoxy]chromen-2-one
CID 53320470
dibenzofuran-2-yl 2-[(4R)-4-methyl-4-naphthalen-2-yl-2,5-dioxoimidazolidin-1-yl]acetate
CID 31512137
dibenzofuran-2-yl 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 5199831
dibenzofuran-2-yl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate
CID 31819772
dibenzofuran-2-yl N-hexylcarbamate
CID 15229767

Frequently Asked Questions

What is the IUPAC name of dibenzofuran-2-yl 4-(1,2,4-triazol-1-yl)butanoate?
The IUPAC name of dibenzofuran-2-yl 4-(1,2,4-triazol-1-yl)butanoate (CID 56805508) is dibenzofuran-2-yl 4-(1,2,4-triazol-1-yl)butanoate.
What is the SMILES notation for dibenzofuran-2-yl 4-(1,2,4-triazol-1-yl)butanoate?
The canonical SMILES for dibenzofuran-2-yl 4-(1,2,4-triazol-1-yl)butanoate is O=C(CCCn1cncn1)Oc1ccc2oc3ccccc3c2c1.
What is the InChIKey of dibenzofuran-2-yl 4-(1,2,4-triazol-1-yl)butanoate?
The InChIKey is FOZOSZUUNZMTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c22-18(6-3-9-21-12-19-11-20-21)23-13-7-8-17-15(10-13)14-4-1-2-5-16(14)24-17/h1-2,4-5,7-8,10-12H,3,6,9H2.
What are the key properties of dibenzofuran-2-yl 4-(1,2,4-triazol-1-yl)butanoate?
dibenzofuran-2-yl 4-(1,2,4-triazol-1-yl)butanoate has a molecular weight of 321.34 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzofuran-2-yl 4-(1,2,4-triazol-1-yl)butanoate is sourced from PubChem (CID 56805508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).