4-(1,3-dihydroxypropan-2-yl)-1H-1,2,4-triazol-5-one

C5H9N3O3 — CID 107410786

IUPAC4-(1,3-dihydroxypropan-2-yl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C(CO)CO
InChIInChI=1S/C5H9N3O3/c9-1-4(2-10)8-3-6-7-5(8)11/h3-4,9-10H,1-2H2,(H,7,11)
InChIKeyPGJTVXHWPPEYIJ-UHFFFAOYSA-N
MW159.15 g/mol
LogP-1.90
Rot. Bonds3

About 4-(1,3-dihydroxypropan-2-yl)-1H-1,2,4-triazol-5-one

4-(1,3-dihydroxypropan-2-yl)-1H-1,2,4-triazol-5-one (PubChem CID 107410786) has the molecular formula C5H9N3O3 and a molecular weight of 159.15 g/mol. Its IUPAC name is 4-(1,3-dihydroxypropan-2-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(1,3-dihydroxypropan-2-yl)-1H-1,2,4-triazol-5-one
PubChem CID107410786
Molecular FormulaC5H9N3O3
Molecular Weight159.15 g/mol
Exact Mass159.06
IUPAC Name4-(1,3-dihydroxypropan-2-yl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C(CO)CO
InChIInChI=1S/C5H9N3O3/c9-1-4(2-10)8-3-6-7-5(8)11/h3-4,9-10H,1-2H2,(H,7,11)
InChIKeyPGJTVXHWPPEYIJ-UHFFFAOYSA-N
XLogP-1.90
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 ≤ 5-1.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroxypropan-2-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(1,3-dihydroxypropan-2-yl)-1H-1,2,4-triazol-5-one (CID 107410786) is 4-(1,3-dihydroxypropan-2-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(1,3-dihydroxypropan-2-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(1,3-dihydroxypropan-2-yl)-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1C(CO)CO.
What is the InChIKey of 4-(1,3-dihydroxypropan-2-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is PGJTVXHWPPEYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O3/c9-1-4(2-10)8-3-6-7-5(8)11/h3-4,9-10H,1-2H2,(H,7,11).
What are the key properties of 4-(1,3-dihydroxypropan-2-yl)-1H-1,2,4-triazol-5-one?
4-(1,3-dihydroxypropan-2-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 159.15 g/mol, XLogP of -1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroxypropan-2-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).