5-bromo-1,2,4-triazolidin-3-ol

C2H6BrN3O — CID 170906450

IUPAC5-bromo-1,2,4-triazolidin-3-ol
SMILESOC1NNC(Br)N1
InChIInChI=1S/C2H6BrN3O/c3-1-4-2(7)6-5-1/h1-2,4-7H
InChIKeySBGGIEVIJMUSIQ-UHFFFAOYSA-N
MW167.99 g/mol
LogP-1.36
Rot. Bonds

About 5-bromo-1,2,4-triazolidin-3-ol

5-bromo-1,2,4-triazolidin-3-ol (PubChem CID 170906450) has the molecular formula C2H6BrN3O and a molecular weight of 167.99 g/mol. Its IUPAC name is 5-bromo-1,2,4-triazolidin-3-ol.

Molecular Properties

Compound Name5-bromo-1,2,4-triazolidin-3-ol
PubChem CID170906450
Molecular FormulaC2H6BrN3O
Molecular Weight167.99 g/mol
Exact Mass166.97
IUPAC Name5-bromo-1,2,4-triazolidin-3-ol
SMILESOC1NNC(Br)N1
InChIInChI=1S/C2H6BrN3O/c3-1-4-2(7)6-5-1/h1-2,4-7H
InChIKeySBGGIEVIJMUSIQ-UHFFFAOYSA-N
XLogP-1.36
TPSA56.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.99
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

1,3-diazetidin-2-ol
CID 153343203
(3S)-4-bromodiazetidin-3-ol
CID 174114559
4,4-dihydroxy-2-aza-4-phosphoniabicyclo[1.1.0]butane
CID 90160072
(1R,4S,5R,6S)-2,3-diazabicyclo[2.2.1]heptane-5,6-diol;hydrochloride
CID 139022492
4,5-dibromopyrazolidin-3-amine
CID 170906375
(3S,4S)-4-bromopyrrolidin-3-ol
CID 67334722
(2R,3R)-2,5-dimethylpyrrolidine-3,4-diol
CID 163883112
5,6-dihydroxy-1,2,4-triazinan-3-one
CID 55286131
5-methyl-1,3-diazinane-2,4-diol
CID 5247804
(3R,4R)-3,4-dihydroxypyrrolidine-2,5-dione
CID 126575623
3-azabicyclo[3.1.1]heptane-2,4-diol
CID 176808697
(2,5-dihydroxyimidazolidin-4-yl)phosphonic acid
CID 141302500

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,2,4-triazolidin-3-ol?
The IUPAC name of 5-bromo-1,2,4-triazolidin-3-ol (CID 170906450) is 5-bromo-1,2,4-triazolidin-3-ol.
What is the SMILES notation for 5-bromo-1,2,4-triazolidin-3-ol?
The canonical SMILES for 5-bromo-1,2,4-triazolidin-3-ol is OC1NNC(Br)N1.
What is the InChIKey of 5-bromo-1,2,4-triazolidin-3-ol?
The InChIKey is SBGGIEVIJMUSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6BrN3O/c3-1-4-2(7)6-5-1/h1-2,4-7H.
What are the key properties of 5-bromo-1,2,4-triazolidin-3-ol?
5-bromo-1,2,4-triazolidin-3-ol has a molecular weight of 167.99 g/mol, XLogP of -1.36, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,2,4-triazolidin-3-ol is sourced from PubChem (CID 170906450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).