N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

C9H10F3N5 — CID 79040765

IUPACN-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESFC(F)(F)CCCNc1nccn2cnnc12
InChIInChI=1S/C9H10F3N5/c10-9(11,12)2-1-3-13-7-8-16-15-6-17(8)5-4-14-7/h4-6H,1-3H2,(H,13,14)
InChIKeyYLXRLNVWQWSTLS-UHFFFAOYSA-N
MW245.21 g/mol
LogP1.88
Rot. Bonds4

About N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 79040765) has the molecular formula C9H10F3N5 and a molecular weight of 245.21 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID79040765
Molecular FormulaC9H10F3N5
Molecular Weight245.21 g/mol
Exact Mass245.09
IUPAC NameN-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESFC(F)(F)CCCNc1nccn2cnnc12
InChIInChI=1S/C9H10F3N5/c10-9(11,12)2-1-3-13-7-8-16-15-6-17(8)5-4-14-7/h4-6H,1-3H2,(H,13,14)
InChIKeyYLXRLNVWQWSTLS-UHFFFAOYSA-N
XLogP1.88
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 79040765) is N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is FC(F)(F)CCCNc1nccn2cnnc12.
What is the InChIKey of N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is YLXRLNVWQWSTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5/c10-9(11,12)2-1-3-13-7-8-16-15-6-17(8)5-4-14-7/h4-6H,1-3H2,(H,13,14).
What are the key properties of N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine has a molecular weight of 245.21 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 79040765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).