4-[2-(bromomethyl)pentyl]-1-methyltriazole

C9H16BrN3 — CID 107058112

IUPAC4-[2-(bromomethyl)pentyl]-1-methyltriazole
SMILESCCCC(CBr)Cc1cn(C)nn1
InChIInChI=1S/C9H16BrN3/c1-3-4-8(6-10)5-9-7-13(2)12-11-9/h7-8H,3-6H2,1-2H3
InChIKeyRSSAJEWVCYRGIA-UHFFFAOYSA-N
MW246.15 g/mol
LogP2.17
Rot. Bonds5

About 4-[2-(bromomethyl)pentyl]-1-methyltriazole

4-[2-(bromomethyl)pentyl]-1-methyltriazole (PubChem CID 107058112) has the molecular formula C9H16BrN3 and a molecular weight of 246.15 g/mol. Its IUPAC name is 4-[2-(bromomethyl)pentyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[2-(bromomethyl)pentyl]-1-methyltriazole
PubChem CID107058112
Molecular FormulaC9H16BrN3
Molecular Weight246.15 g/mol
Exact Mass245.05
IUPAC Name4-[2-(bromomethyl)pentyl]-1-methyltriazole
SMILESCCCC(CBr)Cc1cn(C)nn1
InChIInChI=1S/C9H16BrN3/c1-3-4-8(6-10)5-9-7-13(2)12-11-9/h7-8H,3-6H2,1-2H3
InChIKeyRSSAJEWVCYRGIA-UHFFFAOYSA-N
XLogP2.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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-[(1-methyltriazol-4-yl)methyl]-N-propylpentan-1-amine
CID 107052901
1-(1-methyltriazol-4-yl)pentan-2-ol
CID 107045999
4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1-methyltriazole
CID 107058130
2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol
CID 107058357
ethane;1-methyl-4-propyltriazole
CID 168923376
1-(1-methyltriazol-4-yl)hexan-2-ol
CID 107046013
[1-(1-methyltriazol-4-yl)-3-propylhexan-2-yl]hydrazine
CID 107066634
ethane;4-ethyl-1-methyltriazole
CID 143593274
1-(1-methyltriazol-4-yl)tridecan-2-amine
CID 107063941
4-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-1-methyltriazole
CID 107058155
2-(2-chloroethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-1-amine
CID 106117057
N-tert-butyl-2-[(1-methyltriazol-4-yl)methyl]butan-1-amine
CID 107052932

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)pentyl]-1-methyltriazole?
The IUPAC name of 4-[2-(bromomethyl)pentyl]-1-methyltriazole (CID 107058112) is 4-[2-(bromomethyl)pentyl]-1-methyltriazole.
What is the SMILES notation for 4-[2-(bromomethyl)pentyl]-1-methyltriazole?
The canonical SMILES for 4-[2-(bromomethyl)pentyl]-1-methyltriazole is CCCC(CBr)Cc1cn(C)nn1.
What is the InChIKey of 4-[2-(bromomethyl)pentyl]-1-methyltriazole?
The InChIKey is RSSAJEWVCYRGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3/c1-3-4-8(6-10)5-9-7-13(2)12-11-9/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)pentyl]-1-methyltriazole?
4-[2-(bromomethyl)pentyl]-1-methyltriazole has a molecular weight of 246.15 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)pentyl]-1-methyltriazole is sourced from PubChem (CID 107058112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).