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

C8H10BrN5O — CID 62394053

IUPAC2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(Cn2cc(CCBr)nn2)o1
InChIInChI=1S/C8H10BrN5O/c1-6-10-12-8(15-6)5-14-4-7(2-3-9)11-13-14/h4H,2-3,5H2,1H3
InChIKeyOJOUXBBRLKNMPP-UHFFFAOYSA-N
MW272.11 g/mol
LogP0.96
Rot. Bonds4

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

2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 62394053) has the molecular formula C8H10BrN5O and a molecular weight of 272.11 g/mol. Its IUPAC name is 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
PubChem CID62394053
Molecular FormulaC8H10BrN5O
Molecular Weight272.11 g/mol
Exact Mass271.01
IUPAC Name2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(Cn2cc(CCBr)nn2)o1
InChIInChI=1S/C8H10BrN5O/c1-6-10-12-8(15-6)5-14-4-7(2-3-9)11-13-14/h4H,2-3,5H2,1H3
InChIKeyOJOUXBBRLKNMPP-UHFFFAOYSA-N
XLogP0.96
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.11
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole (CID 62394053) is 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(Cn2cc(CCBr)nn2)o1.
What is the InChIKey of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is OJOUXBBRLKNMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN5O/c1-6-10-12-8(15-6)5-14-4-7(2-3-9)11-13-14/h4H,2-3,5H2,1H3.
What are the key properties of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole?
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 272.11 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 62394053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).