N-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]prop-2-en-1-amine

C11H16F3N5 — CID 64578692

IUPACN-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]prop-2-en-1-amine
SMILESC=CCNCCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H16F3N5/c1-2-3-15-4-5-18-6-7-19-9(8-18)16-17-10(19)11(12,13)14/h2,15H,1,3-8H2
InChIKeyXSRYCPQGUQHJFO-UHFFFAOYSA-N
MW275.28 g/mol
LogP0.89
Rot. Bonds5

About N-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]prop-2-en-1-amine

N-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]prop-2-en-1-amine (PubChem CID 64578692) has the molecular formula C11H16F3N5 and a molecular weight of 275.28 g/mol. Its IUPAC name is N-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]prop-2-en-1-amine
PubChem CID64578692
Molecular FormulaC11H16F3N5
Molecular Weight275.28 g/mol
Exact Mass275.14
IUPAC NameN-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]prop-2-en-1-amine
SMILESC=CCNCCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H16F3N5/c1-2-3-15-4-5-18-6-7-19-9(8-18)16-17-10(19)11(12,13)14/h2,15H,1,3-8H2
InChIKeyXSRYCPQGUQHJFO-UHFFFAOYSA-N
XLogP0.89
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]prop-2-en-1-amine?
The IUPAC name of N-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]prop-2-en-1-amine (CID 64578692) is N-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]prop-2-en-1-amine?
The canonical SMILES for N-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]prop-2-en-1-amine is C=CCNCCN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of N-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]prop-2-en-1-amine?
The InChIKey is XSRYCPQGUQHJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5/c1-2-3-15-4-5-18-6-7-19-9(8-18)16-17-10(19)11(12,13)14/h2,15H,1,3-8H2.
What are the key properties of N-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]prop-2-en-1-amine?
N-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]prop-2-en-1-amine has a molecular weight of 275.28 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]prop-2-en-1-amine is sourced from PubChem (CID 64578692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).