(2-propan-2-yl-1,2,4-triazol-3-yl)boronic acid

C5H10BN3O2 — CID 126978964

IUPAC(2-propan-2-yl-1,2,4-triazol-3-yl)boronic acid
SMILESCC(C)n1ncnc1B(O)O
InChIInChI=1S/C5H10BN3O2/c1-4(2)9-5(6(10)11)7-3-8-9/h3-4,10-11H,1-2H3
InChIKeyMXMMZVIWICVRID-UHFFFAOYSA-N
MW154.97 g/mol
LogP-1.46
Rot. Bonds2

About (2-propan-2-yl-1,2,4-triazol-3-yl)boronic acid

(2-propan-2-yl-1,2,4-triazol-3-yl)boronic acid (PubChem CID 126978964) has the molecular formula C5H10BN3O2 and a molecular weight of 154.97 g/mol. Its IUPAC name is (2-propan-2-yl-1,2,4-triazol-3-yl)boronic acid.

Molecular Properties

Compound Name(2-propan-2-yl-1,2,4-triazol-3-yl)boronic acid
PubChem CID126978964
Molecular FormulaC5H10BN3O2
Molecular Weight154.97 g/mol
Exact Mass155.09
IUPAC Name(2-propan-2-yl-1,2,4-triazol-3-yl)boronic acid
SMILESCC(C)n1ncnc1B(O)O
InChIInChI=1S/C5H10BN3O2/c1-4(2)9-5(6(10)11)7-3-8-9/h3-4,10-11H,1-2H3
InChIKeyMXMMZVIWICVRID-UHFFFAOYSA-N
XLogP-1.46
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.97
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-yl-5-prop-1-en-2-yl-1,2,4-triazole
CID 115011837
1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol
CID 103452773
2-amino-1-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-one
CID 84768773
5-(methoxymethyl)-1-propan-2-yl-1,2,4-triazole
CID 58602880
4-(2-propan-2-yl-1,2,4-triazol-3-yl)pyridine
CID 67734802
(Z)-2-methyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)prop-2-en-1-amine
CID 103392253
5-(4-bromophenyl)-1-propan-2-yl-1,2,4-triazole
CID 166934681
3-phenyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 114029038
1-(ethylamino)-2-methyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-ol
CID 66040082
(2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid
CID 106702633
1-(2-propan-2-yl-1,2,4-triazol-3-yl)hexane-2,3-diol
CID 103454995
1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 79493427

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-yl-1,2,4-triazol-3-yl)boronic acid?
The IUPAC name of (2-propan-2-yl-1,2,4-triazol-3-yl)boronic acid (CID 126978964) is (2-propan-2-yl-1,2,4-triazol-3-yl)boronic acid.
What is the SMILES notation for (2-propan-2-yl-1,2,4-triazol-3-yl)boronic acid?
The canonical SMILES for (2-propan-2-yl-1,2,4-triazol-3-yl)boronic acid is CC(C)n1ncnc1B(O)O.
What is the InChIKey of (2-propan-2-yl-1,2,4-triazol-3-yl)boronic acid?
The InChIKey is MXMMZVIWICVRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BN3O2/c1-4(2)9-5(6(10)11)7-3-8-9/h3-4,10-11H,1-2H3.
What are the key properties of (2-propan-2-yl-1,2,4-triazol-3-yl)boronic acid?
(2-propan-2-yl-1,2,4-triazol-3-yl)boronic acid has a molecular weight of 154.97 g/mol, XLogP of -1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-yl-1,2,4-triazol-3-yl)boronic acid is sourced from PubChem (CID 126978964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).