3-(bromomethyl)-5-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole

C10H16BrN3O — CID 115398988

IUPAC3-(bromomethyl)-5-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CBr)nnc1C1CCCO1
InChIInChI=1S/C10H16BrN3O/c1-7(2)14-9(6-11)12-13-10(14)8-4-3-5-15-8/h7-8H,3-6H2,1-2H3
InChIKeyZRMGJYZKFFTHFG-UHFFFAOYSA-N
MW274.16 g/mol
LogP2.61
Rot. Bonds3

About 3-(bromomethyl)-5-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole

3-(bromomethyl)-5-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 115398988) has the molecular formula C10H16BrN3O and a molecular weight of 274.16 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
PubChem CID115398988
Molecular FormulaC10H16BrN3O
Molecular Weight274.16 g/mol
Exact Mass273.05
IUPAC Name3-(bromomethyl)-5-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
SMILESCC(C)n1c(CBr)nnc1C1CCCO1
InChIInChI=1S/C10H16BrN3O/c1-7(2)14-9(6-11)12-13-10(14)8-4-3-5-15-8/h7-8H,3-6H2,1-2H3
InChIKeyZRMGJYZKFFTHFG-UHFFFAOYSA-N
XLogP2.61
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-4-ethyl-5-(oxolan-2-yl)-1,2,4-triazole
CID 115399474
2-[5-(bromomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]thiane 1,1-dioxide
CID 104523064
2-[[5-(oxan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391936
3-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 115393838
3-(chloromethyl)-5-(oxolan-2-yl)-4-propyl-1,2,4-triazole
CID 115398211
N,4-dimethyl-5-(oxan-2-yl)-1,2,4-triazol-3-amine
CID 112596317
3-(bromomethyl)-4,5-di(propan-2-yl)-1,2,4-triazole
CID 115399043
3-(chloromethyl)-5-(3-methyloxolan-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 115397625
2-[[5-(oxolan-2-ylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300628
3-(bromomethyl)-4-methyl-5-(3-methyloxolan-2-yl)-1,2,4-triazole
CID 115399909
N-cyclobutyl-N-methyl-4-(oxan-2-ylmethyl)-5-[(2R)-oxolan-2-yl]-1,2,4-triazol-3-amine
CID 128602589
3-(oxolan-2-yl)-4-propyl-1,2,4-triazole
CID 115394978

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole (CID 115398988) is 3-(bromomethyl)-5-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole is CC(C)n1c(CBr)nnc1C1CCCO1.
What is the InChIKey of 3-(bromomethyl)-5-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is ZRMGJYZKFFTHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O/c1-7(2)14-9(6-11)12-13-10(14)8-4-3-5-15-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-(bromomethyl)-5-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole?
3-(bromomethyl)-5-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 274.16 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(oxolan-2-yl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 115398988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).