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

C12H13FN4O — CID 64577258

IUPAC[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methanol
SMILESOCc1ccc(N2CCn3cnnc3C2)c(F)c1
InChIInChI=1S/C12H13FN4O/c13-10-5-9(7-18)1-2-11(10)16-3-4-17-8-14-15-12(17)6-16/h1-2,5,8,18H,3-4,6-7H2
InChIKeyZMMYVLQIPPCOKM-UHFFFAOYSA-N
MW248.26 g/mol
LogP0.93
Rot. Bonds2

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

[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methanol (PubChem CID 64577258) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is [4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methanol.

Molecular Properties

Compound Name[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methanol
PubChem CID64577258
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methanol
SMILESOCc1ccc(N2CCn3cnnc3C2)c(F)c1
InChIInChI=1S/C12H13FN4O/c13-10-5-9(7-18)1-2-11(10)16-3-4-17-8-14-15-12(17)6-16/h1-2,5,8,18H,3-4,6-7H2
InChIKeyZMMYVLQIPPCOKM-UHFFFAOYSA-N
XLogP0.93
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methanol?
The IUPAC name of [4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methanol (CID 64577258) is [4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methanol.
What is the SMILES notation for [4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methanol?
The canonical SMILES for [4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methanol is OCc1ccc(N2CCn3cnnc3C2)c(F)c1.
What is the InChIKey of [4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methanol?
The InChIKey is ZMMYVLQIPPCOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c13-10-5-9(7-18)1-2-11(10)16-3-4-17-8-14-15-12(17)6-16/h1-2,5,8,18H,3-4,6-7H2.
What are the key properties of [4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methanol?
[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methanol has a molecular weight of 248.26 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methanol is sourced from PubChem (CID 64577258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).