5-[2-(bromomethyl)-2-methylbutyl]-1-methyl-1,2,4-triazole

C9H16BrN3 — CID 66049188

IUPAC5-[2-(bromomethyl)-2-methylbutyl]-1-methyl-1,2,4-triazole
SMILESCCC(C)(CBr)Cc1ncnn1C
InChIInChI=1S/C9H16BrN3/c1-4-9(2,6-10)5-8-11-7-12-13(8)3/h7H,4-6H2,1-3H3
InChIKeyFLDZTLBSCPGHDN-UHFFFAOYSA-N
MW246.15 g/mol
LogP2.17
Rot. Bonds4

About 5-[2-(bromomethyl)-2-methylbutyl]-1-methyl-1,2,4-triazole

5-[2-(bromomethyl)-2-methylbutyl]-1-methyl-1,2,4-triazole (PubChem CID 66049188) has the molecular formula C9H16BrN3 and a molecular weight of 246.15 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-2-methylbutyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)-2-methylbutyl]-1-methyl-1,2,4-triazole
PubChem CID66049188
Molecular FormulaC9H16BrN3
Molecular Weight246.15 g/mol
Exact Mass245.05
IUPAC Name5-[2-(bromomethyl)-2-methylbutyl]-1-methyl-1,2,4-triazole
SMILESCCC(C)(CBr)Cc1ncnn1C
InChIInChI=1S/C9H16BrN3/c1-4-9(2,6-10)5-8-11-7-12-13(8)3/h7H,4-6H2,1-3H3
InChIKeyFLDZTLBSCPGHDN-UHFFFAOYSA-N
XLogP2.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine
CID 64673278
ethane;5-ethyl-1-methyl-1,2,4-triazole
CID 164877506
3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 114980061
diethyl 2-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propanedioate
CID 103973062
1-amino-2-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol
CID 66001850
3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-amine
CID 104997860
4-[2-(bromomethyl)-2-methylbutyl]-1-methylpyrazole
CID 66050049
4-bromo-5-[2-(bromomethyl)-2-methylbutyl]-1,3-dimethylpyrazole
CID 66050936
2-benzyl-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-amine
CID 79013746
3-ethoxy-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 116747050
N,3,3-trimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-amine
CID 104997587
2-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]but-3-en-1-amine
CID 102640312

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-2-methylbutyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[2-(bromomethyl)-2-methylbutyl]-1-methyl-1,2,4-triazole (CID 66049188) is 5-[2-(bromomethyl)-2-methylbutyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[2-(bromomethyl)-2-methylbutyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[2-(bromomethyl)-2-methylbutyl]-1-methyl-1,2,4-triazole is CCC(C)(CBr)Cc1ncnn1C.
What is the InChIKey of 5-[2-(bromomethyl)-2-methylbutyl]-1-methyl-1,2,4-triazole?
The InChIKey is FLDZTLBSCPGHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3/c1-4-9(2,6-10)5-8-11-7-12-13(8)3/h7H,4-6H2,1-3H3.
What are the key properties of 5-[2-(bromomethyl)-2-methylbutyl]-1-methyl-1,2,4-triazole?
5-[2-(bromomethyl)-2-methylbutyl]-1-methyl-1,2,4-triazole has a molecular weight of 246.15 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-2-methylbutyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 66049188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).