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

C11H22BrN3 — CID 69383253

IUPAC3-bromo-2-butyl-4-(2,2-dimethylpropyl)-3H-1,2,4-triazole
SMILESCCCCN1N=CN(CC(C)(C)C)C1Br
InChIInChI=1S/C11H22BrN3/c1-5-6-7-15-10(12)14(9-13-15)8-11(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyKNKCAHRFMIVRBF-UHFFFAOYSA-N
MW276.22 g/mol
LogP3.07
Rot. Bonds4

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

3-bromo-2-butyl-4-(2,2-dimethylpropyl)-3H-1,2,4-triazole (PubChem CID 69383253) has the molecular formula C11H22BrN3 and a molecular weight of 276.22 g/mol. Its IUPAC name is 3-bromo-2-butyl-4-(2,2-dimethylpropyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-2-butyl-4-(2,2-dimethylpropyl)-3H-1,2,4-triazole
PubChem CID69383253
Molecular FormulaC11H22BrN3
Molecular Weight276.22 g/mol
Exact Mass275.10
IUPAC Name3-bromo-2-butyl-4-(2,2-dimethylpropyl)-3H-1,2,4-triazole
SMILESCCCCN1N=CN(CC(C)(C)C)C1Br
InChIInChI=1S/C11H22BrN3/c1-5-6-7-15-10(12)14(9-13-15)8-11(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyKNKCAHRFMIVRBF-UHFFFAOYSA-N
XLogP3.07
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69381652
2-butyl-3-tert-butyl-4-ethyl-3H-1,2,4-triazole
CID 69382996
2,4-dibutyl-3-tert-butyl-3H-1,2,4-triazole
CID 69382894
4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole
CID 69384712
3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69386199
2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole
CID 69385535
4-butyl-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69383819
3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole
CID 69387527
2-butyl-4-chloro-3-(2,2-dimethylpropyl)-3H-1,2,4-triazole
CID 87804341
4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69386023
2,3-dibutyl-4-(2-methylpropyl)-3H-1,2,4-triazole
CID 69382114
4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole
CID 87804923

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-butyl-4-(2,2-dimethylpropyl)-3H-1,2,4-triazole?
The IUPAC name of 3-bromo-2-butyl-4-(2,2-dimethylpropyl)-3H-1,2,4-triazole (CID 69383253) is 3-bromo-2-butyl-4-(2,2-dimethylpropyl)-3H-1,2,4-triazole.
What is the SMILES notation for 3-bromo-2-butyl-4-(2,2-dimethylpropyl)-3H-1,2,4-triazole?
The canonical SMILES for 3-bromo-2-butyl-4-(2,2-dimethylpropyl)-3H-1,2,4-triazole is CCCCN1N=CN(CC(C)(C)C)C1Br.
What is the InChIKey of 3-bromo-2-butyl-4-(2,2-dimethylpropyl)-3H-1,2,4-triazole?
The InChIKey is KNKCAHRFMIVRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BrN3/c1-5-6-7-15-10(12)14(9-13-15)8-11(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 3-bromo-2-butyl-4-(2,2-dimethylpropyl)-3H-1,2,4-triazole?
3-bromo-2-butyl-4-(2,2-dimethylpropyl)-3H-1,2,4-triazole has a molecular weight of 276.22 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-butyl-4-(2,2-dimethylpropyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69383253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).