N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methyl]ethanamine

C14H18FN5 — CID 64579788

IUPACN-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCn3cnnc3C2)c(F)c1
InChIInChI=1S/C14H18FN5/c1-2-16-8-11-3-4-13(12(15)7-11)19-5-6-20-10-17-18-14(20)9-19/h3-4,7,10,16H,2,5-6,8-9H2,1H3
InChIKeyIJUVUAPGWWZSDR-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.55
Rot. Bonds4

About N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methyl]ethanamine

N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methyl]ethanamine (PubChem CID 64579788) has the molecular formula C14H18FN5 and a molecular weight of 275.33 g/mol. Its IUPAC name is N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methyl]ethanamine
PubChem CID64579788
Molecular FormulaC14H18FN5
Molecular Weight275.33 g/mol
Exact Mass275.15
IUPAC NameN-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCn3cnnc3C2)c(F)c1
InChIInChI=1S/C14H18FN5/c1-2-16-8-11-3-4-13(12(15)7-11)19-5-6-20-10-17-18-14(20)9-19/h3-4,7,10,16H,2,5-6,8-9H2,1H3
InChIKeyIJUVUAPGWWZSDR-UHFFFAOYSA-N
XLogP1.55
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methyl]ethanamine (CID 64579788) is N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methyl]ethanamine is CCNCc1ccc(N2CCn3cnnc3C2)c(F)c1.
What is the InChIKey of N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methyl]ethanamine?
The InChIKey is IJUVUAPGWWZSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5/c1-2-16-8-11-3-4-13(12(15)7-11)19-5-6-20-10-17-18-14(20)9-19/h3-4,7,10,16H,2,5-6,8-9H2,1H3.
What are the key properties of N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methyl]ethanamine?
N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methyl]ethanamine has a molecular weight of 275.33 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methyl]ethanamine is sourced from PubChem (CID 64579788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).