4-(bromomethyl)-1-methyltriazole

C4H6BrN3 — CID 62395305

IUPAC4-(bromomethyl)-1-methyltriazole
SMILESCn1cc(CBr)nn1
InChIInChI=1S/C4H6BrN3/c1-8-3-4(2-5)6-7-8/h3H,2H2,1H3
InChIKeySZJLYVIGOLRODJ-UHFFFAOYSA-N
MW176.02 g/mol
LogP0.71
Rot. Bonds1

About 4-(bromomethyl)-1-methyltriazole

4-(bromomethyl)-1-methyltriazole (PubChem CID 62395305) has the molecular formula C4H6BrN3 and a molecular weight of 176.02 g/mol. Its IUPAC name is 4-(bromomethyl)-1-methyltriazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-methyltriazole
PubChem CID62395305
Molecular FormulaC4H6BrN3
Molecular Weight176.02 g/mol
Exact Mass174.97
IUPAC Name4-(bromomethyl)-1-methyltriazole
SMILESCn1cc(CBr)nn1
InChIInChI=1S/C4H6BrN3/c1-8-3-4(2-5)6-7-8/h3H,2H2,1H3
InChIKeySZJLYVIGOLRODJ-UHFFFAOYSA-N
XLogP0.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.02
LogP ≤ 50.71
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-(chloromethyl)-1-methyl-1H-1,2,3-triazole
CID 22321556
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
4-(bromomethyl)-1-methyl-1H-1,2,3-triazole hydrobromide
CID 122163842
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

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-methyltriazole?
The IUPAC name of 4-(bromomethyl)-1-methyltriazole (CID 62395305) is 4-(bromomethyl)-1-methyltriazole.
What is the SMILES notation for 4-(bromomethyl)-1-methyltriazole?
The canonical SMILES for 4-(bromomethyl)-1-methyltriazole is Cn1cc(CBr)nn1.
What is the InChIKey of 4-(bromomethyl)-1-methyltriazole?
The InChIKey is SZJLYVIGOLRODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrN3/c1-8-3-4(2-5)6-7-8/h3H,2H2,1H3.
What are the key properties of 4-(bromomethyl)-1-methyltriazole?
4-(bromomethyl)-1-methyltriazole has a molecular weight of 176.02 g/mol, XLogP of 0.71, 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 is sourced from PubChem (CID 62395305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).