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

C15H20FN5 — CID 64578232

IUPACN-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCn3cnnc3C2)c(F)c1
InChIInChI=1S/C15H20FN5/c1-2-5-17-9-12-3-4-14(13(16)8-12)20-6-7-21-11-18-19-15(21)10-20/h3-4,8,11,17H,2,5-7,9-10H2,1H3
InChIKeyODAMOULREOGOEJ-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.94
Rot. Bonds5

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

N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methyl]propan-1-amine (PubChem CID 64578232) has the molecular formula C15H20FN5 and a molecular weight of 289.36 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]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methyl]propan-1-amine
PubChem CID64578232
Molecular FormulaC15H20FN5
Molecular Weight289.36 g/mol
Exact Mass289.17
IUPAC NameN-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCn3cnnc3C2)c(F)c1
InChIInChI=1S/C15H20FN5/c1-2-5-17-9-12-3-4-14(13(16)8-12)20-6-7-21-11-18-19-15(21)10-20/h3-4,8,11,17H,2,5-7,9-10H2,1H3
InChIKeyODAMOULREOGOEJ-UHFFFAOYSA-N
XLogP1.94
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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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]propan-1-amine?
The IUPAC name of N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methyl]propan-1-amine (CID 64578232) is N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methyl]propan-1-amine.
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]propan-1-amine?
The canonical SMILES for N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methyl]propan-1-amine is CCCNCc1ccc(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]propan-1-amine?
The InChIKey is ODAMOULREOGOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5/c1-2-5-17-9-12-3-4-14(13(16)8-12)20-6-7-21-11-18-19-15(21)10-20/h3-4,8,11,17H,2,5-7,9-10H2,1H3.
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]propan-1-amine?
N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-fluorophenyl]methyl]propan-1-amine has a molecular weight of 289.36 g/mol, XLogP of 1.94, 5 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]propan-1-amine is sourced from PubChem (CID 64578232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).