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

C13H11Cl2N5O — CID 62401031

IUPAC3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,2,4-oxadiazole
SMILESClCCc1cn(Cc2noc(-c3ccccc3Cl)n2)nn1
InChIInChI=1S/C13H11Cl2N5O/c14-6-5-9-7-20(19-17-9)8-12-16-13(21-18-12)10-3-1-2-4-11(10)15/h1-4,7H,5-6,8H2
InChIKeyHCTHIBYUCOHXCR-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.81
Rot. Bonds5

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

3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,2,4-oxadiazole (PubChem CID 62401031) has the molecular formula C13H11Cl2N5O and a molecular weight of 324.17 g/mol. Its IUPAC name is 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,2,4-oxadiazole
PubChem CID62401031
Molecular FormulaC13H11Cl2N5O
Molecular Weight324.17 g/mol
Exact Mass323.03
IUPAC Name3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,2,4-oxadiazole
SMILESClCCc1cn(Cc2noc(-c3ccccc3Cl)n2)nn1
InChIInChI=1S/C13H11Cl2N5O/c14-6-5-9-7-20(19-17-9)8-12-16-13(21-18-12)10-3-1-2-4-11(10)15/h1-4,7H,5-6,8H2
InChIKeyHCTHIBYUCOHXCR-UHFFFAOYSA-N
XLogP2.81
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,2,4-oxadiazole
CID 62394421
5-(2-chlorophenyl)-3-propyl-1,2,4-oxadiazole
CID 869984
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole
CID 62396005
1-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3,4-diol
CID 106672141
5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-ethyl-1,2,4-oxadiazole
CID 62399895
2-[1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]triazol-4-yl]ethanol
CID 62401525
2-[1-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanol
CID 55067381
4-[[4-(chloromethyl)triazol-1-yl]methyl]-2-(2-chlorophenyl)-1,3-thiazole
CID 62400080
3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1,2,4-oxadiazole
CID 62399532
2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 12551367
4-(2-chloroethyl)-1-[(2-chloro-6-fluorophenyl)methyl]triazole
CID 62399901
[1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanol
CID 62400932

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,2,4-oxadiazole (CID 62401031) is 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,2,4-oxadiazole is ClCCc1cn(Cc2noc(-c3ccccc3Cl)n2)nn1.
What is the InChIKey of 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,2,4-oxadiazole?
The InChIKey is HCTHIBYUCOHXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N5O/c14-6-5-9-7-20(19-17-9)8-12-16-13(21-18-12)10-3-1-2-4-11(10)15/h1-4,7H,5-6,8H2.
What are the key properties of 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,2,4-oxadiazole?
3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,2,4-oxadiazole has a molecular weight of 324.17 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 62401031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).