4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenol

C13H13F3N4O — CID 82956794

IUPAC4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenol
SMILESOc1ccc(CN2CCn3c(nnc3C(F)(F)F)C2)cc1
InChIInChI=1S/C13H13F3N4O/c14-13(15,16)12-18-17-11-8-19(5-6-20(11)12)7-9-1-3-10(21)4-2-9/h1-4,21H,5-8H2
InChIKeyAZYDLNQFCNHWAW-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.02
Rot. Bonds2

About 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenol

4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenol (PubChem CID 82956794) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenol
PubChem CID82956794
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenol
SMILESOc1ccc(CN2CCn3c(nnc3C(F)(F)F)C2)cc1
InChIInChI=1S/C13H13F3N4O/c14-13(15,16)12-18-17-11-8-19(5-6-20(11)12)7-9-1-3-10(21)4-2-9/h1-4,21H,5-8H2
InChIKeyAZYDLNQFCNHWAW-UHFFFAOYSA-N
XLogP2.02
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenol?
The IUPAC name of 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenol (CID 82956794) is 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenol.
What is the SMILES notation for 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenol?
The canonical SMILES for 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenol is Oc1ccc(CN2CCn3c(nnc3C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenol?
The InChIKey is AZYDLNQFCNHWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c14-13(15,16)12-18-17-11-8-19(5-6-20(11)12)7-9-1-3-10(21)4-2-9/h1-4,21H,5-8H2.
What are the key properties of 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenol?
4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenol has a molecular weight of 298.27 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenol is sourced from PubChem (CID 82956794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).