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

C12H14FN5 — CID 64575450

IUPAC4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluoroaniline
SMILESNc1ccc(CN2CCn3cnnc3C2)cc1F
InChIInChI=1S/C12H14FN5/c13-10-5-9(1-2-11(10)14)6-17-3-4-18-8-15-16-12(18)7-17/h1-2,5,8H,3-4,6-7,14H2
InChIKeyBJOKJBHGEJKQNA-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.02
Rot. Bonds2

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

4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluoroaniline (PubChem CID 64575450) has the molecular formula C12H14FN5 and a molecular weight of 247.28 g/mol. Its IUPAC name is 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluoroaniline.

Molecular Properties

Compound Name4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluoroaniline
PubChem CID64575450
Molecular FormulaC12H14FN5
Molecular Weight247.28 g/mol
Exact Mass247.12
IUPAC Name4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluoroaniline
SMILESNc1ccc(CN2CCn3cnnc3C2)cc1F
InChIInChI=1S/C12H14FN5/c13-10-5-9(1-2-11(10)14)6-17-3-4-18-8-15-16-12(18)7-17/h1-2,5,8H,3-4,6-7,14H2
InChIKeyBJOKJBHGEJKQNA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluoroaniline?
The IUPAC name of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluoroaniline (CID 64575450) is 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluoroaniline.
What is the SMILES notation for 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluoroaniline?
The canonical SMILES for 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluoroaniline is Nc1ccc(CN2CCn3cnnc3C2)cc1F.
What is the InChIKey of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluoroaniline?
The InChIKey is BJOKJBHGEJKQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5/c13-10-5-9(1-2-11(10)14)6-17-3-4-18-8-15-16-12(18)7-17/h1-2,5,8H,3-4,6-7,14H2.
What are the key properties of 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluoroaniline?
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-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 4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-2-fluoroaniline is sourced from PubChem (CID 64575450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).