3-bromo-1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol

C5H8BrN3O2 — CID 171859372

IUPAC3-bromo-1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol
SMILESOC(CBr)C(O)c1ncn[nH]1
InChIInChI=1S/C5H8BrN3O2/c6-1-3(10)4(11)5-7-2-8-9-5/h2-4,10-11H,1H2,(H,7,8,9)
InChIKeyFWWRHOKQNYKWGZ-UHFFFAOYSA-N
MW222.04 g/mol
LogP-0.41
Rot. Bonds3

About 3-bromo-1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol

3-bromo-1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol (PubChem CID 171859372) has the molecular formula C5H8BrN3O2 and a molecular weight of 222.04 g/mol. Its IUPAC name is 3-bromo-1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol
PubChem CID171859372
Molecular FormulaC5H8BrN3O2
Molecular Weight222.04 g/mol
Exact Mass220.98
IUPAC Name3-bromo-1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol
SMILESOC(CBr)C(O)c1ncn[nH]1
InChIInChI=1S/C5H8BrN3O2/c6-1-3(10)4(11)5-7-2-8-9-5/h2-4,10-11H,1H2,(H,7,8,9)
InChIKeyFWWRHOKQNYKWGZ-UHFFFAOYSA-N
XLogP-0.41
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.04
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanenitrile
CID 171900355
1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol
CID 67570980
[2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
CID 54104508
methyl 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanoate
CID 171894981
(1S)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
CID 124509417
3,3,3-trifluoro-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
CID 140635081
methyl 2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propanoate
CID 171863476
5-propan-2-yl-1H-1,2,4-triazole
CID 165097993
(R)-phenyl(1H-1,2,4-triazol-5-yl)methanol
CID 40540193
methane;5-propan-2-yl-1H-1,2,4-triazole
CID 158048677
1-(1H-1,2,4-triazol-5-yl)hexan-1-ol
CID 65362645
(S)-pyrrolidin-2-yl(1H-1,2,4-triazol-5-yl)methanol;hydrochloride
CID 166485761

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol (CID 171859372) is 3-bromo-1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol is OC(CBr)C(O)c1ncn[nH]1.
What is the InChIKey of 3-bromo-1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol?
The InChIKey is FWWRHOKQNYKWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrN3O2/c6-1-3(10)4(11)5-7-2-8-9-5/h2-4,10-11H,1H2,(H,7,8,9).
What are the key properties of 3-bromo-1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol?
3-bromo-1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol has a molecular weight of 222.04 g/mol, XLogP of -0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol is sourced from PubChem (CID 171859372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).