5-[(3-bromo-4-methylphenoxy)methyl]-2H-tetrazole

C9H9BrN4O — CID 131046406

IUPAC5-[(3-bromo-4-methylphenoxy)methyl]-2H-tetrazole
SMILESCc1ccc(OCc2nn[nH]n2)cc1Br
InChIInChI=1S/C9H9BrN4O/c1-6-2-3-7(4-8(6)10)15-5-9-11-13-14-12-9/h2-4H,5H2,1H3,(H,11,12,13,14)
InChIKeyZGNACEOVZLFIEP-UHFFFAOYSA-N
MW269.10 g/mol
LogP1.85
Rot. Bonds3

About 5-[(3-bromo-4-methylphenoxy)methyl]-2H-tetrazole

5-[(3-bromo-4-methylphenoxy)methyl]-2H-tetrazole (PubChem CID 131046406) has the molecular formula C9H9BrN4O and a molecular weight of 269.10 g/mol. Its IUPAC name is 5-[(3-bromo-4-methylphenoxy)methyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[(3-bromo-4-methylphenoxy)methyl]-2H-tetrazole
PubChem CID131046406
Molecular FormulaC9H9BrN4O
Molecular Weight269.10 g/mol
Exact Mass268.00
IUPAC Name5-[(3-bromo-4-methylphenoxy)methyl]-2H-tetrazole
SMILESCc1ccc(OCc2nn[nH]n2)cc1Br
InChIInChI=1S/C9H9BrN4O/c1-6-2-3-7(4-8(6)10)15-5-9-11-13-14-12-9/h2-4H,5H2,1H3,(H,11,12,13,14)
InChIKeyZGNACEOVZLFIEP-UHFFFAOYSA-N
XLogP1.85
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(3-bromo-4-methylphenoxy)methyl]-2H-tetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3,4-dimethylphenoxy)methyl]-2H-tetrazole
CID 82076912
5-[(3,5-dimethylphenoxy)methyl]-2H-tetrazole
CID 82076911
2-bromo-4-[(3-bromo-4-methylphenoxy)methoxy]-1-methylbenzene
CID 166607692
5-[(2-methylphenoxy)methyl]-2H-tetrazole
CID 82075517
6-(2H-tetrazol-5-ylmethoxy)quinoline
CID 82081095
2-chloro-5-(2H-tetrazol-5-ylmethoxy)pyridine
CID 130590050
5-[(2-methoxyphenoxy)methyl]-2H-tetrazole
CID 5306162
2-bromo-4-[(4-methoxyphenoxy)methyl]-1-methylbenzene
CID 117221925
5-[[4-(3,4-dimethylpentyl)phenoxy]methyl]-2H-tetrazole
CID 20673419
2-bromo-1-methyl-4-(2,2,2-trifluoroethoxy)benzene
CID 130995615
2-bromo-1-methyl-4-prop-2-ynoxybenzene
CID 131137666
2-[[2-methyl-4-[[3-methyl-4-(2H-tetrazol-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
CID 22616039

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-methylphenoxy)methyl]-2H-tetrazole?
The IUPAC name of 5-[(3-bromo-4-methylphenoxy)methyl]-2H-tetrazole (CID 131046406) is 5-[(3-bromo-4-methylphenoxy)methyl]-2H-tetrazole.
What is the SMILES notation for 5-[(3-bromo-4-methylphenoxy)methyl]-2H-tetrazole?
The canonical SMILES for 5-[(3-bromo-4-methylphenoxy)methyl]-2H-tetrazole is Cc1ccc(OCc2nn[nH]n2)cc1Br.
What is the InChIKey of 5-[(3-bromo-4-methylphenoxy)methyl]-2H-tetrazole?
The InChIKey is ZGNACEOVZLFIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O/c1-6-2-3-7(4-8(6)10)15-5-9-11-13-14-12-9/h2-4H,5H2,1H3,(H,11,12,13,14).
What are the key properties of 5-[(3-bromo-4-methylphenoxy)methyl]-2H-tetrazole?
5-[(3-bromo-4-methylphenoxy)methyl]-2H-tetrazole has a molecular weight of 269.10 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-methylphenoxy)methyl]-2H-tetrazole is sourced from PubChem (CID 131046406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).