3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluoroaniline

C12H14FN5 — CID 112646195

IUPAC3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluoroaniline
SMILESNc1cc(F)cc(CN2CCn3cnnc3C2)c1
InChIInChI=1S/C12H14FN5/c13-10-3-9(4-11(14)5-10)6-17-1-2-18-8-15-16-12(18)7-17/h3-5,8H,1-2,6-7,14H2
InChIKeyLQOVWXADSHYWLA-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.02
Rot. Bonds2

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

3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluoroaniline (PubChem CID 112646195) has the molecular formula C12H14FN5 and a molecular weight of 247.28 g/mol. Its IUPAC name is 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluoroaniline.

Molecular Properties

Compound Name3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluoroaniline
PubChem CID112646195
Molecular FormulaC12H14FN5
Molecular Weight247.28 g/mol
Exact Mass247.12
IUPAC Name3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluoroaniline
SMILESNc1cc(F)cc(CN2CCn3cnnc3C2)c1
InChIInChI=1S/C12H14FN5/c13-10-3-9(4-11(14)5-10)6-17-1-2-18-8-15-16-12(18)7-17/h3-5,8H,1-2,6-7,14H2
InChIKeyLQOVWXADSHYWLA-UHFFFAOYSA-N
XLogP1.02
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluoroaniline?
The IUPAC name of 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluoroaniline (CID 112646195) is 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluoroaniline.
What is the SMILES notation for 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluoroaniline?
The canonical SMILES for 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluoroaniline is Nc1cc(F)cc(CN2CCn3cnnc3C2)c1.
What is the InChIKey of 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluoroaniline?
The InChIKey is LQOVWXADSHYWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5/c13-10-3-9(4-11(14)5-10)6-17-1-2-18-8-15-16-12(18)7-17/h3-5,8H,1-2,6-7,14H2.
What are the key properties of 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluoroaniline?
3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluoroaniline has a molecular weight of 247.28 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-5-fluoroaniline is sourced from PubChem (CID 112646195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).