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

C9H12BrN5O — CID 81448656

IUPAC3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole
SMILESCCc1nc(Cn2cc(C(C)Br)nn2)no1
InChIInChI=1S/C9H12BrN5O/c1-3-9-11-8(13-16-9)5-15-4-7(6(2)10)12-14-15/h4,6H,3,5H2,1-2H3
InChIKeyZAYQQRDHAZKSCU-UHFFFAOYSA-N
MW286.13 g/mol
LogP1.73
Rot. Bonds4

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

3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole (PubChem CID 81448656) has the molecular formula C9H12BrN5O and a molecular weight of 286.13 g/mol. Its IUPAC name is 3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole
PubChem CID81448656
Molecular FormulaC9H12BrN5O
Molecular Weight286.13 g/mol
Exact Mass285.02
IUPAC Name3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole
SMILESCCc1nc(Cn2cc(C(C)Br)nn2)no1
InChIInChI=1S/C9H12BrN5O/c1-3-9-11-8(13-16-9)5-15-4-7(6(2)10)12-14-15/h4,6H,3,5H2,1-2H3
InChIKeyZAYQQRDHAZKSCU-UHFFFAOYSA-N
XLogP1.73
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 51.73
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

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
5-[[4-(1-bromoethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 81448430
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-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine
CID 114419523
N-[[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66193228
3-[(4-bromopyrazol-1-yl)methyl]-5-ethyl-1,2,4-oxadiazole
CID 61496925
5-[[4-(1-chloropropyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 113482931
1-[1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]propan-1-amine
CID 114160986
5-[[4-(diethoxymethyl)triazol-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 66216564

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole (CID 81448656) is 3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole is CCc1nc(Cn2cc(C(C)Br)nn2)no1.
What is the InChIKey of 3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole?
The InChIKey is ZAYQQRDHAZKSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN5O/c1-3-9-11-8(13-16-9)5-15-4-7(6(2)10)12-14-15/h4,6H,3,5H2,1-2H3.
What are the key properties of 3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole?
3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole has a molecular weight of 286.13 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-bromoethyl)triazol-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole is sourced from PubChem (CID 81448656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).