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

C8H11F3N4O2 — CID 102655126

IUPAC3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc([C@@H]2C[C@@H](O)CN2)n1CC(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c9-8(10,11)3-15-6(13-14-7(15)17)5-1-4(16)2-12-5/h4-5,12,16H,1-3H2,(H,14,17)/t4-,5+/m1/s1
InChIKeyDOVVQAAFKAVDGY-UHNVWZDZSA-N
MW252.20 g/mol
LogP-0.47
Rot. Bonds2

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

3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one (PubChem CID 102655126) has the molecular formula C8H11F3N4O2 and a molecular weight of 252.20 g/mol. Its IUPAC name is 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
PubChem CID102655126
Molecular FormulaC8H11F3N4O2
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc([C@@H]2C[C@@H](O)CN2)n1CC(F)(F)F
InChIInChI=1S/C8H11F3N4O2/c9-8(10,11)3-15-6(13-14-7(15)17)5-1-4(16)2-12-5/h4-5,12,16H,1-3H2,(H,14,17)/t4-,5+/m1/s1
InChIKeyDOVVQAAFKAVDGY-UHNVWZDZSA-N
XLogP-0.47
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136854660

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one (CID 102655126) is 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc([C@@H]2C[C@@H](O)CN2)n1CC(F)(F)F.
What is the InChIKey of 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is DOVVQAAFKAVDGY-UHNVWZDZSA-N. The full InChI is InChI=1S/C8H11F3N4O2/c9-8(10,11)3-15-6(13-14-7(15)17)5-1-4(16)2-12-5/h4-5,12,16H,1-3H2,(H,14,17)/t4-,5+/m1/s1.
What are the key properties of 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one?
3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 252.20 g/mol, XLogP of -0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102655126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).