2-methyl-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4H-1,2,4-triazol-3-one

C10H15F3N4O — CID 136530354

IUPAC2-methyl-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4H-1,2,4-triazol-3-one
SMILESCn1nc(CN2CCCC(C(F)(F)F)C2)[nH]c1=O
InChIInChI=1S/C10H15F3N4O/c1-16-9(18)14-8(15-16)6-17-4-2-3-7(5-17)10(11,12)13/h7H,2-6H2,1H3,(H,14,15,18)
InChIKeyLAJCXZBDUULMKC-UHFFFAOYSA-N
MW264.25 g/mol
LogP0.88
Rot. Bonds2

About 2-methyl-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4H-1,2,4-triazol-3-one

2-methyl-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4H-1,2,4-triazol-3-one (PubChem CID 136530354) has the molecular formula C10H15F3N4O and a molecular weight of 264.25 g/mol. Its IUPAC name is 2-methyl-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4H-1,2,4-triazol-3-one
PubChem CID136530354
Molecular FormulaC10H15F3N4O
Molecular Weight264.25 g/mol
Exact Mass264.12
IUPAC Name2-methyl-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4H-1,2,4-triazol-3-one
SMILESCn1nc(CN2CCCC(C(F)(F)F)C2)[nH]c1=O
InChIInChI=1S/C10H15F3N4O/c1-16-9(18)14-8(15-16)6-17-4-2-3-7(5-17)10(11,12)13/h7H,2-6H2,1H3,(H,14,15,18)
InChIKeyLAJCXZBDUULMKC-UHFFFAOYSA-N
XLogP0.88
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2-difluoroethyl)-4-ethyl-5-(3-piperidinyl)-2,4-dihydro-3H-1,2,4-triazol-3-one hydrochloride
CID 56722975
2-(2,2-difluoroethyl)-4-ethyl-5-[(3R)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95230789
2-(2,2-difluoroethyl)-4-ethyl-5-[(3S)-piperidin-3-yl]-1,2,4-triazol-3-one
CID 95230790
2-(piperidin-4-ylmethyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one
CID 136313360
2-(piperidin-3-ylmethyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-3-one
CID 136313361
3-[[3-(Trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136520359
3-[[3-(2,2,2-Trifluoroethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136548390
3-[[1-[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]ethylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 145876455
2-(2-Methylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66273836
2-(4-Methylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 83169382
2-(2,4-Dimethylpentyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 114201457
2-methyl-5-piperidin-3-yl-4H-1,2,4-triazol-3-one
CID 136966015

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-methyl-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4H-1,2,4-triazol-3-one (CID 136530354) is 2-methyl-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-methyl-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-methyl-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4H-1,2,4-triazol-3-one is Cn1nc(CN2CCCC(C(F)(F)F)C2)[nH]c1=O.
What is the InChIKey of 2-methyl-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4H-1,2,4-triazol-3-one?
The InChIKey is LAJCXZBDUULMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O/c1-16-9(18)14-8(15-16)6-17-4-2-3-7(5-17)10(11,12)13/h7H,2-6H2,1H3,(H,14,15,18).
What are the key properties of 2-methyl-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4H-1,2,4-triazol-3-one?
2-methyl-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4H-1,2,4-triazol-3-one has a molecular weight of 264.25 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 136530354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).