3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2,2-dimethylpropan-1-ol

C7H13BrN4O — CID 165473659

IUPAC3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)Cn1nc(N)nc1Br
InChIInChI=1S/C7H13BrN4O/c1-7(2,4-13)3-12-5(8)10-6(9)11-12/h13H,3-4H2,1-2H3,(H2,9,11)
InChIKeyQOZOOKKSVXUBSF-UHFFFAOYSA-N
MW249.11 g/mol
LogP0.64
Rot. Bonds3

About 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2,2-dimethylpropan-1-ol

3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2,2-dimethylpropan-1-ol (PubChem CID 165473659) has the molecular formula C7H13BrN4O and a molecular weight of 249.11 g/mol. Its IUPAC name is 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2,2-dimethylpropan-1-ol
PubChem CID165473659
Molecular FormulaC7H13BrN4O
Molecular Weight249.11 g/mol
Exact Mass248.03
IUPAC Name3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)Cn1nc(N)nc1Br
InChIInChI=1S/C7H13BrN4O/c1-7(2,4-13)3-12-5(8)10-6(9)11-12/h13H,3-4H2,1-2H3,(H2,9,11)
InChIKeyQOZOOKKSVXUBSF-UHFFFAOYSA-N
XLogP0.64
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2,2-dimethylpropan-1-ol (CID 165473659) is 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2,2-dimethylpropan-1-ol is CC(C)(CO)Cn1nc(N)nc1Br.
What is the InChIKey of 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2,2-dimethylpropan-1-ol?
The InChIKey is QOZOOKKSVXUBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrN4O/c1-7(2,4-13)3-12-5(8)10-6(9)11-12/h13H,3-4H2,1-2H3,(H2,9,11).
What are the key properties of 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2,2-dimethylpropan-1-ol?
3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2,2-dimethylpropan-1-ol has a molecular weight of 249.11 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-bromo-1,2,4-triazol-1-yl)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 165473659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).