4-(bromomethyl)-1-[(1-methyltriazol-4-yl)methyl]triazole

C7H9BrN6 — CID 107052782

IUPAC4-(bromomethyl)-1-[(1-methyltriazol-4-yl)methyl]triazole
SMILESCn1cc(Cn2cc(CBr)nn2)nn1
InChIInChI=1S/C7H9BrN6/c1-13-3-7(10-11-13)5-14-4-6(2-8)9-12-14/h3-4H,2,5H2,1H3
InChIKeyDSUFAGAAZRIYML-UHFFFAOYSA-N
MW257.09 g/mol
LogP0.35
Rot. Bonds3

About 4-(bromomethyl)-1-[(1-methyltriazol-4-yl)methyl]triazole

4-(bromomethyl)-1-[(1-methyltriazol-4-yl)methyl]triazole (PubChem CID 107052782) has the molecular formula C7H9BrN6 and a molecular weight of 257.09 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[(1-methyltriazol-4-yl)methyl]triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-[(1-methyltriazol-4-yl)methyl]triazole
PubChem CID107052782
Molecular FormulaC7H9BrN6
Molecular Weight257.09 g/mol
Exact Mass256.01
IUPAC Name4-(bromomethyl)-1-[(1-methyltriazol-4-yl)methyl]triazole
SMILESCn1cc(Cn2cc(CBr)nn2)nn1
InChIInChI=1S/C7H9BrN6/c1-13-3-7(10-11-13)5-14-4-6(2-8)9-12-14/h3-4H,2,5H2,1H3
InChIKeyDSUFAGAAZRIYML-UHFFFAOYSA-N
XLogP0.35
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]triazole
CID 82877316
4-(bromomethyl)-1-ethyltriazole
CID 62400485
4-(bromomethyl)-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]triazole
CID 62402145
2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107052617
1-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propan-1-ol
CID 107052776
4-(bromomethyl)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]triazole
CID 62401616
ethane;4-ethyl-1-methyltriazole
CID 143593274
4-[(3-iodo-4-methylpyrazol-1-yl)methyl]-1-methyltriazole
CID 107058851
4-(bromomethyl)-1-(2-ethylsulfonylethyl)triazole
CID 62400113
4-[[4-(bromomethyl)triazol-1-yl]methyl]-2-propyl-1,3-thiazole
CID 62400670
4-(3-bromopropyl)-1-methyltriazole
CID 107053634
3-[[4-(bromomethyl)triazol-1-yl]methyl]-2-methylpyridine
CID 130571658

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[(1-methyltriazol-4-yl)methyl]triazole?
The IUPAC name of 4-(bromomethyl)-1-[(1-methyltriazol-4-yl)methyl]triazole (CID 107052782) is 4-(bromomethyl)-1-[(1-methyltriazol-4-yl)methyl]triazole.
What is the SMILES notation for 4-(bromomethyl)-1-[(1-methyltriazol-4-yl)methyl]triazole?
The canonical SMILES for 4-(bromomethyl)-1-[(1-methyltriazol-4-yl)methyl]triazole is Cn1cc(Cn2cc(CBr)nn2)nn1.
What is the InChIKey of 4-(bromomethyl)-1-[(1-methyltriazol-4-yl)methyl]triazole?
The InChIKey is DSUFAGAAZRIYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN6/c1-13-3-7(10-11-13)5-14-4-6(2-8)9-12-14/h3-4H,2,5H2,1H3.
What are the key properties of 4-(bromomethyl)-1-[(1-methyltriazol-4-yl)methyl]triazole?
4-(bromomethyl)-1-[(1-methyltriazol-4-yl)methyl]triazole has a molecular weight of 257.09 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[(1-methyltriazol-4-yl)methyl]triazole is sourced from PubChem (CID 107052782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).