3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one

C6H10N4O2 — CID 136854660

IUPAC3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc([C@@H]2C[C@@H](O)CN2)[nH]1
InChIInChI=1S/C6H10N4O2/c11-3-1-4(7-2-3)5-8-6(12)10-9-5/h3-4,7,11H,1-2H2,(H2,8,9,10,12)/t3-,4+/m1/s1
InChIKeyIZFKZKOAGWQABB-DMTCNVIQSA-N
MW170.17 g/mol
LogP-1.51
Rot. Bonds1

About 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136854660) has the molecular formula C6H10N4O2 and a molecular weight of 170.17 g/mol. Its IUPAC name is 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136854660
Molecular FormulaC6H10N4O2
Molecular Weight170.17 g/mol
Exact Mass170.08
IUPAC Name3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc([C@@H]2C[C@@H](O)CN2)[nH]1
InChIInChI=1S/C6H10N4O2/c11-3-1-4(7-2-3)5-8-6(12)10-9-5/h3-4,7,11H,1-2H2,(H2,8,9,10,12)/t3-,4+/m1/s1
InChIKeyIZFKZKOAGWQABB-DMTCNVIQSA-N
XLogP-1.51
TPSA93.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655126
4-tert-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
CID 102655115
3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 102655116
4-butyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
CID 102655119
4-cyclopentyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
CID 102655121
3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-methyl-1H-1,2,4-triazol-5-one
CID 102655122
3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-propyl-1H-1,2,4-triazol-5-one
CID 102655124
4-cyclopropyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
CID 102655125
4-cyclobutyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
CID 102655127
4-ethyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
CID 102655131
3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(oxolan-3-yl)-1H-1,2,4-triazol-5-one
CID 113721107
4-cyclohexyl-3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1H-1,2,4-triazol-5-one
CID 113721108

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136854660) is 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc([C@@H]2C[C@@H](O)CN2)[nH]1.
What is the InChIKey of 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is IZFKZKOAGWQABB-DMTCNVIQSA-N. The full InChI is InChI=1S/C6H10N4O2/c11-3-1-4(7-2-3)5-8-6(12)10-9-5/h3-4,7,11H,1-2H2,(H2,8,9,10,12)/t3-,4+/m1/s1.
What are the key properties of 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 170.17 g/mol, XLogP of -1.51, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136854660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).