2-(2,3-dihydroxypropyl)-4H-1,2,4-triazol-3-one

C5H9N3O3 — CID 160836857

IUPAC2-(2,3-dihydroxypropyl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1CC(O)CO
InChIInChI=1S/C5H9N3O3/c9-2-4(10)1-8-5(11)6-3-7-8/h3-4,9-10H,1-2H2,(H,6,7,11)
InChIKeyHCMYVFBZQDWTDT-UHFFFAOYSA-N
MW159.15 g/mol
LogP-2.08
Rot. Bonds3

About 2-(2,3-dihydroxypropyl)-4H-1,2,4-triazol-3-one

2-(2,3-dihydroxypropyl)-4H-1,2,4-triazol-3-one (PubChem CID 160836857) has the molecular formula C5H9N3O3 and a molecular weight of 159.15 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropyl)-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2,3-dihydroxypropyl)-4H-1,2,4-triazol-3-one
PubChem CID160836857
Molecular FormulaC5H9N3O3
Molecular Weight159.15 g/mol
Exact Mass159.06
IUPAC Name2-(2,3-dihydroxypropyl)-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1CC(O)CO
InChIInChI=1S/C5H9N3O3/c9-2-4(10)1-8-5(11)6-3-7-8/h3-4,9-10H,1-2H2,(H,6,7,11)
InChIKeyHCMYVFBZQDWTDT-UHFFFAOYSA-N
XLogP-2.08
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.15
LogP ≤ 5-2.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one
CID 142564107
2-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one
CID 155071405
2-(3-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one
CID 135993034
2-[(2R,3S)-3-hydroxybutan-2-yl]-4H-1,2,4-triazol-3-one
CID 135993035
2-[(2S,3S)-3-hydroxybutan-2-yl]-4H-1,2,4-triazol-3-one
CID 135993036
2-[(2S,3S)-2-hydroxypentan-3-yl]-4H-1,2,4-triazol-3-one
CID 136067555
2-[(2S,3R)-2-hydroxypentan-3-yl]-4H-1,2,4-triazol-3-one
CID 136510596
2-(2-hydroxypentan-3-yl)-4H-1,2,4-triazol-3-one
CID 136653584
2-(1-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one
CID 154451409
2-(2-hydroxypentyl)-4H-1,2,4-triazol-3-one
CID 175944749
2-(2,3-Dihydroxypropyl)-4-methyl-1,2,4-triazol-3-one
CID 81949121
4-(2,3-dihydroxypropyl)-1H-1,2,4-triazol-5-one
CID 107410795

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropyl)-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-(2,3-dihydroxypropyl)-4H-1,2,4-triazol-3-one (CID 160836857) is 2-(2,3-dihydroxypropyl)-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2,3-dihydroxypropyl)-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2,3-dihydroxypropyl)-4H-1,2,4-triazol-3-one is O=c1[nH]cnn1CC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropyl)-4H-1,2,4-triazol-3-one?
The InChIKey is HCMYVFBZQDWTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O3/c9-2-4(10)1-8-5(11)6-3-7-8/h3-4,9-10H,1-2H2,(H,6,7,11).
What are the key properties of 2-(2,3-dihydroxypropyl)-4H-1,2,4-triazol-3-one?
2-(2,3-dihydroxypropyl)-4H-1,2,4-triazol-3-one has a molecular weight of 159.15 g/mol, XLogP of -2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropyl)-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 160836857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).