4-bromo-3-nitro-2-propan-2-yl-3H-1,2,4-triazole

C5H9BrN4O2 — CID 87804115

IUPAC4-bromo-3-nitro-2-propan-2-yl-3H-1,2,4-triazole
SMILESCC(C)N1N=CN(Br)C1[N+](=O)[O-]
InChIInChI=1S/C5H9BrN4O2/c1-4(2)9-5(10(11)12)8(6)3-7-9/h3-5H,1-2H3
InChIKeyAUEBGOVTOXNFJM-UHFFFAOYSA-N
MW237.06 g/mol
LogP0.83
Rot. Bonds2

About 4-bromo-3-nitro-2-propan-2-yl-3H-1,2,4-triazole

4-bromo-3-nitro-2-propan-2-yl-3H-1,2,4-triazole (PubChem CID 87804115) has the molecular formula C5H9BrN4O2 and a molecular weight of 237.06 g/mol. Its IUPAC name is 4-bromo-3-nitro-2-propan-2-yl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-bromo-3-nitro-2-propan-2-yl-3H-1,2,4-triazole
PubChem CID87804115
Molecular FormulaC5H9BrN4O2
Molecular Weight237.06 g/mol
Exact Mass235.99
IUPAC Name4-bromo-3-nitro-2-propan-2-yl-3H-1,2,4-triazole
SMILESCC(C)N1N=CN(Br)C1[N+](=O)[O-]
InChIInChI=1S/C5H9BrN4O2/c1-4(2)9-5(10(11)12)8(6)3-7-9/h3-5H,1-2H3
InChIKeyAUEBGOVTOXNFJM-UHFFFAOYSA-N
XLogP0.83
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.06
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-bromo-3-nitro-2-propan-2-yl-3H-1,2,4-triazole 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

3-nitro-2,4-di(propan-2-yl)-3H-1,2,4-triazole
CID 69381577
3-nitro-2-propan-2-yl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69381761
3-(2-methylpropyl)-4-nitro-2-propan-2-yl-3H-1,2,4-triazole
CID 69388146
4-nitro-2-propan-2-yl-3-(trichloromethyl)-3H-1,2,4-triazole
CID 69385667
4-nitro-2-propan-2-yl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69383652
2-butyl-3-nitro-4-propan-2-yl-3H-1,2,4-triazole
CID 69404184
2-methyl-3-nitro-4-(trifluoromethyl)-3H-1,2,4-triazole
CID 69381608
2-butyl-4-chloro-3-nitro-3H-1,2,4-triazole
CID 87805097
4-butyl-2-hexyl-3-nitro-3H-1,2,4-triazole
CID 69383296
2-propan-2-yl-3H-1,2,4-triazole-3,4-dicarbonitrile
CID 87805016
5-nitro-1-propan-2-ylpyrazole-4-carboxylic acid
CID 146680478
3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-2-propan-2-yl-3H-1,2,4-triazole
CID 87803525

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-2-propan-2-yl-3H-1,2,4-triazole?
The IUPAC name of 4-bromo-3-nitro-2-propan-2-yl-3H-1,2,4-triazole (CID 87804115) is 4-bromo-3-nitro-2-propan-2-yl-3H-1,2,4-triazole.
What is the SMILES notation for 4-bromo-3-nitro-2-propan-2-yl-3H-1,2,4-triazole?
The canonical SMILES for 4-bromo-3-nitro-2-propan-2-yl-3H-1,2,4-triazole is CC(C)N1N=CN(Br)C1[N+](=O)[O-].
What is the InChIKey of 4-bromo-3-nitro-2-propan-2-yl-3H-1,2,4-triazole?
The InChIKey is AUEBGOVTOXNFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrN4O2/c1-4(2)9-5(10(11)12)8(6)3-7-9/h3-5H,1-2H3.
What are the key properties of 4-bromo-3-nitro-2-propan-2-yl-3H-1,2,4-triazole?
4-bromo-3-nitro-2-propan-2-yl-3H-1,2,4-triazole has a molecular weight of 237.06 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-2-propan-2-yl-3H-1,2,4-triazole is sourced from PubChem (CID 87804115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).