4-(bromomethyl)-1-methyltriazole;hydrobromide

C4H7Br2N3 — CID 122163842

IUPAC4-(bromomethyl)-1-methyltriazole;hydrobromide
SMILESBr.Cn1cc(CBr)nn1
InChIInChI=1S/C4H6BrN3.BrH/c1-8-3-4(2-5)6-7-8;/h3H,2H2,1H3;1H
InChIKeyMTYHAQMERLLCKK-UHFFFAOYSA-N
MW256.93 g/mol
LogP1.29
Rot. Bonds1

About 4-(bromomethyl)-1-methyltriazole;hydrobromide

4-(bromomethyl)-1-methyltriazole;hydrobromide (PubChem CID 122163842) has the molecular formula C4H7Br2N3 and a molecular weight of 256.93 g/mol. Its IUPAC name is 4-(bromomethyl)-1-methyltriazole;hydrobromide.

Molecular Properties

Compound Name4-(bromomethyl)-1-methyltriazole;hydrobromide
PubChem CID122163842
Molecular FormulaC4H7Br2N3
Molecular Weight256.93 g/mol
Exact Mass254.90
IUPAC Name4-(bromomethyl)-1-methyltriazole;hydrobromide
SMILESBr.Cn1cc(CBr)nn1
InChIInChI=1S/C4H6BrN3.BrH/c1-8-3-4(2-5)6-7-8;/h3H,2H2,1H3;1H
InChIKeyMTYHAQMERLLCKK-UHFFFAOYSA-N
XLogP1.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.93
LogP ≤ 51.29
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

1-methyl-4-(trifluoromethyl)-1H-1,2,3-triazole
CID 14489354
1,5-dimethyl-1H-1,2,3-triazole
CID 15257141
4-ethynyl-1-methyl-1H-1,2,3-triazole
CID 22944534
4-Methyl-1-prop-2-enyltriazole
CID 13553893
1,4-Dimethyl-1H-1,2,3-triazole
CID 15257142
4-(2-bromoethyl)-1-methyl-1H-1,2,3-triazole
CID 62395848
4-(bromomethyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,3-triazole
CID 62401773
4-(bromomethyl)-1-(2-methoxyethyl)-1H-1,2,3-triazole
CID 62401788
5-(2-bromoethyl)-1-methyl-1H-1,2,3-triazole hydrobromide
CID 165657193
5-(bromomethyl)-1-methyl-1H-1,2,3-triazole hydrobromide
CID 165793893
4-(Bromomethyl)-1-dodecyl-triazole
CID 55194850
1-(2-Fluoroethyl)-4-methyltriazole
CID 58251824

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-methyltriazole;hydrobromide?
The IUPAC name of 4-(bromomethyl)-1-methyltriazole;hydrobromide (CID 122163842) is 4-(bromomethyl)-1-methyltriazole;hydrobromide.
What is the SMILES notation for 4-(bromomethyl)-1-methyltriazole;hydrobromide?
The canonical SMILES for 4-(bromomethyl)-1-methyltriazole;hydrobromide is Br.Cn1cc(CBr)nn1.
What is the InChIKey of 4-(bromomethyl)-1-methyltriazole;hydrobromide?
The InChIKey is MTYHAQMERLLCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrN3.BrH/c1-8-3-4(2-5)6-7-8;/h3H,2H2,1H3;1H.
What are the key properties of 4-(bromomethyl)-1-methyltriazole;hydrobromide?
4-(bromomethyl)-1-methyltriazole;hydrobromide has a molecular weight of 256.93 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-methyltriazole;hydrobromide is sourced from PubChem (CID 122163842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).