3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C8H11F3N4O — CID 164632179

IUPAC3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCC[C@H]2C(F)(F)F)[nH]1
InChIInChI=1S/C8H11F3N4O/c9-8(10,11)5-2-1-3-15(5)4-6-12-7(16)14-13-6/h5H,1-4H2,(H2,12,13,14,16)/t5-/m0/s1
InChIKeyRWCAGKGBNHBZQU-YFKPBYRVSA-N
MW236.20 g/mol
LogP0.62
Rot. Bonds2

About 3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 164632179) has the molecular formula C8H11F3N4O and a molecular weight of 236.20 g/mol. Its IUPAC name is 3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID164632179
Molecular FormulaC8H11F3N4O
Molecular Weight236.20 g/mol
Exact Mass236.09
IUPAC Name3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCC[C@H]2C(F)(F)F)[nH]1
InChIInChI=1S/C8H11F3N4O/c9-8(10,11)5-2-1-3-15(5)4-6-12-7(16)14-13-6/h5H,1-4H2,(H2,12,13,14,16)/t5-/m0/s1
InChIKeyRWCAGKGBNHBZQU-YFKPBYRVSA-N
XLogP0.62
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-aminobutyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655003
3-pyrrolidin-2-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 116013736
2-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one
CID 136313343
3-[[2,2-Dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136535013
3-[[2-(Trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136554617
3-(1-Tert-butylpyrrolidin-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136007959
3-(Pyrrolidin-2-yl)-1H-1,2,4-triazol-5(4H)-one
CID 136020780
Ethane;3-(1-methylpyrrolidin-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 142818980
4-ethyl-3-pyrrolidin-2-yl-1H-1,2,4-triazol-5-one
CID 81481892
3-(Pyrrolidin-2-yl)-1H-1,2,4-triazol-5(4H)-one hydrochloride
CID 136020779
3-[(Cyclopentylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136041655
3-[(2R)-pyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136101300

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 164632179) is 3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CN2CCC[C@H]2C(F)(F)F)[nH]1.
What is the InChIKey of 3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is RWCAGKGBNHBZQU-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11F3N4O/c9-8(10,11)5-2-1-3-15(5)4-6-12-7(16)14-13-6/h5H,1-4H2,(H2,12,13,14,16)/t5-/m0/s1.
What are the key properties of 3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 236.20 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 164632179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).