4-(5-bromo-3-methyltriazol-4-yl)-2-methylbut-3-yn-2-ol

C8H10BrN3O — CID 106463131

IUPAC4-(5-bromo-3-methyltriazol-4-yl)-2-methylbut-3-yn-2-ol
SMILESCn1nnc(Br)c1C#CC(C)(C)O
InChIInChI=1S/C8H10BrN3O/c1-8(2,13)5-4-6-7(9)10-11-12(6)3/h13H,1-3H3
InChIKeyWHUZWZLWXOGTDC-UHFFFAOYSA-N
MW244.09 g/mol
LogP0.70
Rot. Bonds

About 4-(5-bromo-3-methyltriazol-4-yl)-2-methylbut-3-yn-2-ol

4-(5-bromo-3-methyltriazol-4-yl)-2-methylbut-3-yn-2-ol (PubChem CID 106463131) has the molecular formula C8H10BrN3O and a molecular weight of 244.09 g/mol. Its IUPAC name is 4-(5-bromo-3-methyltriazol-4-yl)-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-(5-bromo-3-methyltriazol-4-yl)-2-methylbut-3-yn-2-ol
PubChem CID106463131
Molecular FormulaC8H10BrN3O
Molecular Weight244.09 g/mol
Exact Mass243.00
IUPAC Name4-(5-bromo-3-methyltriazol-4-yl)-2-methylbut-3-yn-2-ol
SMILESCn1nnc(Br)c1C#CC(C)(C)O
InChIInChI=1S/C8H10BrN3O/c1-8(2,13)5-4-6-7(9)10-11-12(6)3/h13H,1-3H3
InChIKeyWHUZWZLWXOGTDC-UHFFFAOYSA-N
XLogP0.70
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-3-methyltriazol-4-yl)-N-methylprop-2-yn-1-amine
CID 106463142
3-(5-bromo-3-methyltriazol-4-yl)-N-ethylprop-2-yn-1-amine
CID 106463137
2-(5-bromo-3-methyltriazol-4-yl)-2-methylpropanenitrile
CID 84792518
1-amino-2-(5-bromo-3-methyltriazol-4-yl)-3-methylbutan-2-ol
CID 106461366
2-methyl-4-[2,3,5,6-tetrafluoro-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]but-3-yn-2-ol
CID 19871683
tert-butyl 5-bromo-3-methyltriazole-4-carboxylate
CID 130597548
2-(azepan-1-yl)-1-(5-bromo-3-methyltriazol-4-yl)-2-methylpropan-1-one
CID 106461615
2-methyl-4-(1-methylpyrrol-2-yl)but-3-yn-2-ol
CID 3531139
1-(5-bromo-3-methyltriazol-4-yl)-2-ethyl-2-hydroxybutan-1-one
CID 106461758
5-bromo-3-methyltriazole-4-carbothioamide
CID 130586367
2-(5-bromo-3-methyltriazol-4-yl)-1-(propylamino)propan-2-ol
CID 106463859
1-(5-bromo-3-methyltriazol-4-yl)-2-methyl-2-methylsulfonylpropan-1-one
CID 106464369

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-3-methyltriazol-4-yl)-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-(5-bromo-3-methyltriazol-4-yl)-2-methylbut-3-yn-2-ol (CID 106463131) is 4-(5-bromo-3-methyltriazol-4-yl)-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-(5-bromo-3-methyltriazol-4-yl)-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-(5-bromo-3-methyltriazol-4-yl)-2-methylbut-3-yn-2-ol is Cn1nnc(Br)c1C#CC(C)(C)O.
What is the InChIKey of 4-(5-bromo-3-methyltriazol-4-yl)-2-methylbut-3-yn-2-ol?
The InChIKey is WHUZWZLWXOGTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O/c1-8(2,13)5-4-6-7(9)10-11-12(6)3/h13H,1-3H3.
What are the key properties of 4-(5-bromo-3-methyltriazol-4-yl)-2-methylbut-3-yn-2-ol?
4-(5-bromo-3-methyltriazol-4-yl)-2-methylbut-3-yn-2-ol has a molecular weight of 244.09 g/mol, XLogP of 0.70, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-methyltriazol-4-yl)-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 106463131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).