4-(2-bromo-3-methylphenyl)-1H-tetrazol-5-one

C8H7BrN4O — CID 137053095

IUPAC4-(2-bromo-3-methylphenyl)-1H-tetrazol-5-one
SMILESCc1cccc(-n2nn[nH]c2=O)c1Br
InChIInChI=1S/C8H7BrN4O/c1-5-3-2-4-6(7(5)9)13-8(14)10-11-12-13/h2-4H,1H3,(H,10,12,14)
InChIKeyZKKJEZMBRCBWFD-UHFFFAOYSA-N
MW255.08 g/mol
LogP1.03
Rot. Bonds1

About 4-(2-bromo-3-methylphenyl)-1H-tetrazol-5-one

4-(2-bromo-3-methylphenyl)-1H-tetrazol-5-one (PubChem CID 137053095) has the molecular formula C8H7BrN4O and a molecular weight of 255.08 g/mol. Its IUPAC name is 4-(2-bromo-3-methylphenyl)-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-(2-bromo-3-methylphenyl)-1H-tetrazol-5-one
PubChem CID137053095
Molecular FormulaC8H7BrN4O
Molecular Weight255.08 g/mol
Exact Mass253.98
IUPAC Name4-(2-bromo-3-methylphenyl)-1H-tetrazol-5-one
SMILESCc1cccc(-n2nn[nH]c2=O)c1Br
InChIInChI=1S/C8H7BrN4O/c1-5-3-2-4-6(7(5)9)13-8(14)10-11-12-13/h2-4H,1H3,(H,10,12,14)
InChIKeyZKKJEZMBRCBWFD-UHFFFAOYSA-N
XLogP1.03
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.08
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2-bromo-3-methylphenyl)-1H-tetrazol-5-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3-methylphenyl)-1H-tetrazol-5-one?
The IUPAC name of 4-(2-bromo-3-methylphenyl)-1H-tetrazol-5-one (CID 137053095) is 4-(2-bromo-3-methylphenyl)-1H-tetrazol-5-one.
What is the SMILES notation for 4-(2-bromo-3-methylphenyl)-1H-tetrazol-5-one?
The canonical SMILES for 4-(2-bromo-3-methylphenyl)-1H-tetrazol-5-one is Cc1cccc(-n2nn[nH]c2=O)c1Br.
What is the InChIKey of 4-(2-bromo-3-methylphenyl)-1H-tetrazol-5-one?
The InChIKey is ZKKJEZMBRCBWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN4O/c1-5-3-2-4-6(7(5)9)13-8(14)10-11-12-13/h2-4H,1H3,(H,10,12,14).
What are the key properties of 4-(2-bromo-3-methylphenyl)-1H-tetrazol-5-one?
4-(2-bromo-3-methylphenyl)-1H-tetrazol-5-one has a molecular weight of 255.08 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3-methylphenyl)-1H-tetrazol-5-one is sourced from PubChem (CID 137053095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).