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

C12H14FN5 — CID 64575501

IUPAC2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1CN1CCn2cnnc2C1
InChIInChI=1S/C12H14FN5/c13-10-1-2-11(14)9(5-10)6-17-3-4-18-8-15-16-12(18)7-17/h1-2,5,8H,3-4,6-7,14H2
InChIKeyPIPBBHBFFNIEJJ-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.02
Rot. Bonds2

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

2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-4-fluoroaniline (PubChem CID 64575501) has the molecular formula C12H14FN5 and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-4-fluoroaniline.

Molecular Properties

Compound Name2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-4-fluoroaniline
PubChem CID64575501
Molecular FormulaC12H14FN5
Molecular Weight247.28 g/mol
Exact Mass247.12
IUPAC Name2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-4-fluoroaniline
SMILESNc1ccc(F)cc1CN1CCn2cnnc2C1
InChIInChI=1S/C12H14FN5/c13-10-1-2-11(14)9(5-10)6-17-3-4-18-8-15-16-12(18)7-17/h1-2,5,8H,3-4,6-7,14H2
InChIKeyPIPBBHBFFNIEJJ-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 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-4-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 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-4-fluoroaniline?
The IUPAC name of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-4-fluoroaniline (CID 64575501) is 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-4-fluoroaniline.
What is the SMILES notation for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-4-fluoroaniline?
The canonical SMILES for 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-4-fluoroaniline is Nc1ccc(F)cc1CN1CCn2cnnc2C1.
What is the InChIKey of 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-4-fluoroaniline?
The InChIKey is PIPBBHBFFNIEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5/c13-10-1-2-11(14)9(5-10)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 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-4-fluoroaniline?
2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-4-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 2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-4-fluoroaniline is sourced from PubChem (CID 64575501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).