5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-(furan-2-yl)-1,2,4-oxadiazole

C11H10ClN5O2 — CID 62401201

IUPAC5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-(furan-2-yl)-1,2,4-oxadiazole
SMILESClCCc1cn(Cc2nc(-c3ccco3)no2)nn1
InChIInChI=1S/C11H10ClN5O2/c12-4-3-8-6-17(16-14-8)7-10-13-11(15-19-10)9-2-1-5-18-9/h1-2,5-6H,3-4,7H2
InChIKeyDCPUFJABBPEVAW-UHFFFAOYSA-N
MW279.69 g/mol
LogP1.75
Rot. Bonds5

About 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-(furan-2-yl)-1,2,4-oxadiazole

5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-(furan-2-yl)-1,2,4-oxadiazole (PubChem CID 62401201) has the molecular formula C11H10ClN5O2 and a molecular weight of 279.69 g/mol. Its IUPAC name is 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-(furan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-(furan-2-yl)-1,2,4-oxadiazole
PubChem CID62401201
Molecular FormulaC11H10ClN5O2
Molecular Weight279.69 g/mol
Exact Mass279.05
IUPAC Name5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-(furan-2-yl)-1,2,4-oxadiazole
SMILESClCCc1cn(Cc2nc(-c3ccco3)no2)nn1
InChIInChI=1S/C11H10ClN5O2/c12-4-3-8-6-17(16-14-8)7-10-13-11(15-19-10)9-2-1-5-18-9/h1-2,5-6H,3-4,7H2
InChIKeyDCPUFJABBPEVAW-UHFFFAOYSA-N
XLogP1.75
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-(furan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-(furan-2-yl)-1,2,4-oxadiazole (CID 62401201) is 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-(furan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-(furan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-(furan-2-yl)-1,2,4-oxadiazole is ClCCc1cn(Cc2nc(-c3ccco3)no2)nn1.
What is the InChIKey of 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-(furan-2-yl)-1,2,4-oxadiazole?
The InChIKey is DCPUFJABBPEVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O2/c12-4-3-8-6-17(16-14-8)7-10-13-11(15-19-10)9-2-1-5-18-9/h1-2,5-6H,3-4,7H2.
What are the key properties of 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-(furan-2-yl)-1,2,4-oxadiazole?
5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-(furan-2-yl)-1,2,4-oxadiazole has a molecular weight of 279.69 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-(furan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 62401201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).