4-bromo-3-(2,2-dimethylpropyl)-2-ethyl-3H-1,2,4-triazole

C9H18BrN3 — CID 87804736

IUPAC4-bromo-3-(2,2-dimethylpropyl)-2-ethyl-3H-1,2,4-triazole
SMILESCCN1N=CN(Br)C1CC(C)(C)C
InChIInChI=1S/C9H18BrN3/c1-5-13-8(6-9(2,3)4)12(10)7-11-13/h7-8H,5-6H2,1-4H3
InChIKeyHLAWKCQYGOWTJJ-UHFFFAOYSA-N
MW248.17 g/mol
LogP2.64
Rot. Bonds2

About 4-bromo-3-(2,2-dimethylpropyl)-2-ethyl-3H-1,2,4-triazole

4-bromo-3-(2,2-dimethylpropyl)-2-ethyl-3H-1,2,4-triazole (PubChem CID 87804736) has the molecular formula C9H18BrN3 and a molecular weight of 248.17 g/mol. Its IUPAC name is 4-bromo-3-(2,2-dimethylpropyl)-2-ethyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-bromo-3-(2,2-dimethylpropyl)-2-ethyl-3H-1,2,4-triazole
PubChem CID87804736
Molecular FormulaC9H18BrN3
Molecular Weight248.17 g/mol
Exact Mass247.07
IUPAC Name4-bromo-3-(2,2-dimethylpropyl)-2-ethyl-3H-1,2,4-triazole
SMILESCCN1N=CN(Br)C1CC(C)(C)C
InChIInChI=1S/C9H18BrN3/c1-5-13-8(6-9(2,3)4)12(10)7-11-13/h7-8H,5-6H2,1-4H3
InChIKeyHLAWKCQYGOWTJJ-UHFFFAOYSA-N
XLogP2.64
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-3-(2,2-dimethylpropyl)-2-ethyl-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

4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole
CID 69386376
2-butyl-4-chloro-3-(2,2-dimethylpropyl)-3H-1,2,4-triazole
CID 87804341
3-(2,2-dimethylpropyl)-4-nitro-2-propyl-3H-1,2,4-triazole
CID 69384600
2-ethyl-4-(1,1,2,2,2-pentachloroethyl)-3-propyl-3H-1,2,4-triazole
CID 69384514
2-ethyl-3-(2-methylpropyl)-3H-1,2,4-triazole-4-carbonitrile
CID 87804786
3-butyl-2-ethyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69387721
2,4-diethyl-3-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
CID 87805897
2-butyl-3-tert-butyl-4-ethyl-3H-1,2,4-triazole
CID 69382996
3-bromo-2-butyl-4-(2,2-dimethylpropyl)-3H-1,2,4-triazole
CID 69383253
2,4-diethyl-3H-1,2,4-triazole-3-carbonitrile
CID 69388856
2-ethyl-4-(2-methylpropyl)-3-propan-2-yl-3H-1,2,4-triazole
CID 69386554
2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole
CID 69385535

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2,2-dimethylpropyl)-2-ethyl-3H-1,2,4-triazole?
The IUPAC name of 4-bromo-3-(2,2-dimethylpropyl)-2-ethyl-3H-1,2,4-triazole (CID 87804736) is 4-bromo-3-(2,2-dimethylpropyl)-2-ethyl-3H-1,2,4-triazole.
What is the SMILES notation for 4-bromo-3-(2,2-dimethylpropyl)-2-ethyl-3H-1,2,4-triazole?
The canonical SMILES for 4-bromo-3-(2,2-dimethylpropyl)-2-ethyl-3H-1,2,4-triazole is CCN1N=CN(Br)C1CC(C)(C)C.
What is the InChIKey of 4-bromo-3-(2,2-dimethylpropyl)-2-ethyl-3H-1,2,4-triazole?
The InChIKey is HLAWKCQYGOWTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrN3/c1-5-13-8(6-9(2,3)4)12(10)7-11-13/h7-8H,5-6H2,1-4H3.
What are the key properties of 4-bromo-3-(2,2-dimethylpropyl)-2-ethyl-3H-1,2,4-triazole?
4-bromo-3-(2,2-dimethylpropyl)-2-ethyl-3H-1,2,4-triazole has a molecular weight of 248.17 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2,2-dimethylpropyl)-2-ethyl-3H-1,2,4-triazole is sourced from PubChem (CID 87804736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).