5-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methyl-4H-1,2,4-triazol-3-one

C13H15F3N4O2 — CID 155954664

IUPAC5-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CNC(CO)c2ccccc2C(F)(F)F)[nH]c1=O
InChIInChI=1S/C13H15F3N4O2/c1-20-12(22)18-11(19-20)6-17-10(7-21)8-4-2-3-5-9(8)13(14,15)16/h2-5,10,17,21H,6-7H2,1H3,(H,18,19,22)
InChIKeyZBJBHWNHYFBQFQ-UHFFFAOYSA-N
MW316.28 g/mol
LogP0.95
Rot. Bonds5

About 5-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methyl-4H-1,2,4-triazol-3-one

5-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 155954664) has the molecular formula C13H15F3N4O2 and a molecular weight of 316.28 g/mol. Its IUPAC name is 5-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID155954664
Molecular FormulaC13H15F3N4O2
Molecular Weight316.28 g/mol
Exact Mass316.11
IUPAC Name5-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CNC(CO)c2ccccc2C(F)(F)F)[nH]c1=O
InChIInChI=1S/C13H15F3N4O2/c1-20-12(22)18-11(19-20)6-17-10(7-21)8-4-2-3-5-9(8)13(14,15)16/h2-5,10,17,21H,6-7H2,1H3,(H,18,19,22)
InChIKeyZBJBHWNHYFBQFQ-UHFFFAOYSA-N
XLogP0.95
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methyl-4H-1,2,4-triazol-3-one (CID 155954664) is 5-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methyl-4H-1,2,4-triazol-3-one is Cn1nc(CNC(CO)c2ccccc2C(F)(F)F)[nH]c1=O.
What is the InChIKey of 5-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is ZBJBHWNHYFBQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O2/c1-20-12(22)18-11(19-20)6-17-10(7-21)8-4-2-3-5-9(8)13(14,15)16/h2-5,10,17,21H,6-7H2,1H3,(H,18,19,22).
What are the key properties of 5-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methyl-4H-1,2,4-triazol-3-one?
5-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 316.28 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]amino]methyl]-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 155954664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).