[2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid

C5H10N3O5P — CID 54104508

IUPAC[2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
SMILESO=P(O)(O)CC(O)C(O)c1ncn[nH]1
InChIInChI=1S/C5H10N3O5P/c9-3(1-14(11,12)13)4(10)5-6-2-7-8-5/h2-4,9-10H,1H2,(H,6,7,8)(H2,11,12,13)
InChIKeyNCUILXBTWUXHHK-UHFFFAOYSA-N
MW223.12 g/mol
LogP-1.62
Rot. Bonds4

About [2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid

[2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid (PubChem CID 54104508) has the molecular formula C5H10N3O5P and a molecular weight of 223.12 g/mol. Its IUPAC name is [2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid.

Molecular Properties

Compound Name[2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
PubChem CID54104508
Molecular FormulaC5H10N3O5P
Molecular Weight223.12 g/mol
Exact Mass223.04
IUPAC Name[2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
SMILESO=P(O)(O)CC(O)C(O)c1ncn[nH]1
InChIInChI=1S/C5H10N3O5P/c9-3(1-14(11,12)13)4(10)5-6-2-7-8-5/h2-4,9-10H,1H2,(H,6,7,8)(H2,11,12,13)
InChIKeyNCUILXBTWUXHHK-UHFFFAOYSA-N
XLogP-1.62
TPSA139.56 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.12
LogP ≤ 5-1.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(1H-1,2,4-triazol-5-yl)propane-1,2-diol
CID 171859372
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
methyl 3,4-dihydroxy-4-(1H-1,2,4-triazol-5-yl)butanoate
CID 171894981
[3-fluoro-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
CID 54210776
methyl 2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propanoate
CID 171863476
[3-nitrosooxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid
CID 54558123
(1S)-1-(1H-1,2,4-triazol-5-yl)propan-1-ol
CID 124509417
5-propan-2-yl-1H-1,2,4-triazole
CID 165097993
3-chloro-2-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 106282499
2-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-amine
CID 79177962
1H-1,2,4-triazol-5-ylmethoxymethylphosphonic acid
CID 54085779

Frequently Asked Questions

What is the IUPAC name of [2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid?
The IUPAC name of [2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid (CID 54104508) is [2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid.
What is the SMILES notation for [2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid?
The canonical SMILES for [2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid is O=P(O)(O)CC(O)C(O)c1ncn[nH]1.
What is the InChIKey of [2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid?
The InChIKey is NCUILXBTWUXHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N3O5P/c9-3(1-14(11,12)13)4(10)5-6-2-7-8-5/h2-4,9-10H,1H2,(H,6,7,8)(H2,11,12,13).
What are the key properties of [2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid?
[2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid has a molecular weight of 223.12 g/mol, XLogP of -1.62, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]phosphonic acid is sourced from PubChem (CID 54104508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).