5-[[4-(1-bromoethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole

C10H14BrN5O — CID 81448430

IUPAC5-[[4-(1-bromoethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(Cn2cc(C(C)Br)nn2)n1
InChIInChI=1S/C10H14BrN5O/c1-3-4-9-12-10(17-14-9)6-16-5-8(7(2)11)13-15-16/h5,7H,3-4,6H2,1-2H3
InChIKeyIWMFZEFUMDANLA-UHFFFAOYSA-N
MW300.16 g/mol
LogP2.12
Rot. Bonds5

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

5-[[4-(1-bromoethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole (PubChem CID 81448430) has the molecular formula C10H14BrN5O and a molecular weight of 300.16 g/mol. Its IUPAC name is 5-[[4-(1-bromoethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(1-bromoethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
PubChem CID81448430
Molecular FormulaC10H14BrN5O
Molecular Weight300.16 g/mol
Exact Mass299.04
IUPAC Name5-[[4-(1-bromoethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(Cn2cc(C(C)Br)nn2)n1
InChIInChI=1S/C10H14BrN5O/c1-3-4-9-12-10(17-14-9)6-16-5-8(7(2)11)13-15-16/h5,7H,3-4,6H2,1-2H3
InChIKeyIWMFZEFUMDANLA-UHFFFAOYSA-N
XLogP2.12
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 52.12
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-(1-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole
CID 81448656
5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 113482931
5-[[4-(diethoxymethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 66216564
1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-amine
CID 79529452
1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine
CID 114420018
3-[[4-(1-chloroethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole
CID 81449381
3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2,4-oxadiazole
CID 81449374
3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-(4-chlorophenyl)-1,2,4-oxadiazole
CID 81449143
4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 81450069
[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methanamine
CID 62055902
5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-ethyl-1,2,4-oxadiazole
CID 62399895
[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methanol
CID 62399582

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1-bromoethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(1-bromoethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole (CID 81448430) is 5-[[4-(1-bromoethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(1-bromoethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(1-bromoethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole is CCCc1noc(Cn2cc(C(C)Br)nn2)n1.
What is the InChIKey of 5-[[4-(1-bromoethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole?
The InChIKey is IWMFZEFUMDANLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN5O/c1-3-4-9-12-10(17-14-9)6-16-5-8(7(2)11)13-15-16/h5,7H,3-4,6H2,1-2H3.
What are the key properties of 5-[[4-(1-bromoethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole?
5-[[4-(1-bromoethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole has a molecular weight of 300.16 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1-bromoethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 81448430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).