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

C10H12F3N5 — CID 79098285

IUPAC3-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCc1nnc2c(NCCCC(F)(F)F)nccn12
InChIInChI=1S/C10H12F3N5/c1-7-16-17-9-8(15-5-6-18(7)9)14-4-2-3-10(11,12)13/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyJCWLWVABHLPIGR-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.19
Rot. Bonds4

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

3-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 79098285) has the molecular formula C10H12F3N5 and a molecular weight of 259.23 g/mol. Its IUPAC name is 3-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound Name3-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID79098285
Molecular FormulaC10H12F3N5
Molecular Weight259.23 g/mol
Exact Mass259.10
IUPAC Name3-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESCc1nnc2c(NCCCC(F)(F)F)nccn12
InChIInChI=1S/C10H12F3N5/c1-7-16-17-9-8(15-5-6-18(7)9)14-4-2-3-10(11,12)13/h5-6H,2-4H2,1H3,(H,14,15)
InChIKeyJCWLWVABHLPIGR-UHFFFAOYSA-N
XLogP2.19
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.19
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 3-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of 3-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 79098285) is 3-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for 3-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for 3-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is Cc1nnc2c(NCCCC(F)(F)F)nccn12.
What is the InChIKey of 3-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is JCWLWVABHLPIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5/c1-7-16-17-9-8(15-5-6-18(7)9)14-4-2-3-10(11,12)13/h5-6H,2-4H2,1H3,(H,14,15).
What are the key properties of 3-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
3-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine has a molecular weight of 259.23 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 79098285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).