4-(bromomethyl)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]triazole

C8H9BrClN5 — CID 62401616

IUPAC4-(bromomethyl)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]triazole
SMILESCn1c(Cl)cnc1Cn1cc(CBr)nn1
InChIInChI=1S/C8H9BrClN5/c1-14-7(10)3-11-8(14)5-15-4-6(2-9)12-13-15/h3-4H,2,5H2,1H3
InChIKeyIOOVPQPTTBWASN-UHFFFAOYSA-N
MW290.55 g/mol
LogP1.61
Rot. Bonds3

About 4-(bromomethyl)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]triazole

4-(bromomethyl)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]triazole (PubChem CID 62401616) has the molecular formula C8H9BrClN5 and a molecular weight of 290.55 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]triazole.

Molecular Properties

Compound Name4-(bromomethyl)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]triazole
PubChem CID62401616
Molecular FormulaC8H9BrClN5
Molecular Weight290.55 g/mol
Exact Mass288.97
IUPAC Name4-(bromomethyl)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]triazole
SMILESCn1c(Cl)cnc1Cn1cc(CBr)nn1
InChIInChI=1S/C8H9BrClN5/c1-14-7(10)3-11-8(14)5-15-4-6(2-9)12-13-15/h3-4H,2,5H2,1H3
InChIKeyIOOVPQPTTBWASN-UHFFFAOYSA-N
XLogP1.61
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.55
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(5-chloro-1-methylimidazol-2-yl)methyl]triazol-4-yl]methyl]ethanamine
CID 66193323
4-(bromomethyl)-1-[(1-methyltriazol-4-yl)methyl]triazole
CID 107052782
4-(bromomethyl)-1-[(1-methylpyrazol-3-yl)methyl]triazole
CID 82877316
4-(bromomethyl)-1-ethyltriazole
CID 62400485
4-(bromomethyl)-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]triazole
CID 62401613
(5-chloro-1-methylimidazol-2-yl)methanamine;dihydrochloride
CID 119057052
3-[[4-(bromomethyl)triazol-1-yl]methyl]-2-methylpyridine
CID 130571658
[1-[(5-chloro-1-methylimidazol-2-yl)methyl]pyrrol-3-yl]methanamine
CID 66409935
4-(bromomethyl)-1-[(4-phenylphenyl)methyl]triazole
CID 62399723
2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3-oxazole
CID 55071824
4-(bromomethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole
CID 62402131
4-(bromomethyl)-1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]triazole
CID 62402145

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]triazole?
The IUPAC name of 4-(bromomethyl)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]triazole (CID 62401616) is 4-(bromomethyl)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]triazole.
What is the SMILES notation for 4-(bromomethyl)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]triazole?
The canonical SMILES for 4-(bromomethyl)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]triazole is Cn1c(Cl)cnc1Cn1cc(CBr)nn1.
What is the InChIKey of 4-(bromomethyl)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]triazole?
The InChIKey is IOOVPQPTTBWASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClN5/c1-14-7(10)3-11-8(14)5-15-4-6(2-9)12-13-15/h3-4H,2,5H2,1H3.
What are the key properties of 4-(bromomethyl)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]triazole?
4-(bromomethyl)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]triazole has a molecular weight of 290.55 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]triazole is sourced from PubChem (CID 62401616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).