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

C13H13F3N4O — CID 64576113

IUPAC[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]methanol
SMILESOCc1ccc(N2CCn3c(nnc3C(F)(F)F)C2)cc1
InChIInChI=1S/C13H13F3N4O/c14-13(15,16)12-18-17-11-7-19(5-6-20(11)12)10-3-1-9(8-21)2-4-10/h1-4,21H,5-8H2
InChIKeyXOXZXMWOOIDELX-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.81
Rot. Bonds2

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

[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]methanol (PubChem CID 64576113) 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]phenyl]methanol.

Molecular Properties

Compound Name[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]methanol
PubChem CID64576113
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]methanol
SMILESOCc1ccc(N2CCn3c(nnc3C(F)(F)F)C2)cc1
InChIInChI=1S/C13H13F3N4O/c14-13(15,16)12-18-17-11-7-19(5-6-20(11)12)10-3-1-9(8-21)2-4-10/h1-4,21H,5-8H2
InChIKeyXOXZXMWOOIDELX-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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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]phenyl]methanol?
The IUPAC name of [4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]methanol (CID 64576113) is [4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]methanol.
What is the SMILES notation for [4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]methanol?
The canonical SMILES for [4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]methanol is OCc1ccc(N2CCn3c(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]phenyl]methanol?
The InChIKey is XOXZXMWOOIDELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O/c14-13(15,16)12-18-17-11-7-19(5-6-20(11)12)10-3-1-9(8-21)2-4-10/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]phenyl]methanol?
[4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]methanol has a molecular weight of 298.27 g/mol, XLogP of 1.81, 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]phenyl]methanol is sourced from PubChem (CID 64576113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).