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

C14H17F2N5 — CID 64575733

IUPACN-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,5-difluorophenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(N2CCn3cnnc3C2)c(F)c1
InChIInChI=1S/C14H17F2N5/c1-2-17-7-10-5-11(15)14(12(16)6-10)20-3-4-21-9-18-19-13(21)8-20/h5-6,9,17H,2-4,7-8H2,1H3
InChIKeyAQDFVTHUIHPFMK-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.69
Rot. Bonds4

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

N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,5-difluorophenyl]methyl]ethanamine (PubChem CID 64575733) has the molecular formula C14H17F2N5 and a molecular weight of 293.32 g/mol. Its IUPAC name is N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,5-difluorophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,5-difluorophenyl]methyl]ethanamine
PubChem CID64575733
Molecular FormulaC14H17F2N5
Molecular Weight293.32 g/mol
Exact Mass293.15
IUPAC NameN-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,5-difluorophenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(N2CCn3cnnc3C2)c(F)c1
InChIInChI=1S/C14H17F2N5/c1-2-17-7-10-5-11(15)14(12(16)6-10)20-3-4-21-9-18-19-13(21)8-20/h5-6,9,17H,2-4,7-8H2,1H3
InChIKeyAQDFVTHUIHPFMK-UHFFFAOYSA-N
XLogP1.69
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.69
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)-3,5-difluorophenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,5-difluorophenyl]methyl]ethanamine (CID 64575733) is N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,5-difluorophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,5-difluorophenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,5-difluorophenyl]methyl]ethanamine is CCNCc1cc(F)c(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)-3,5-difluorophenyl]methyl]ethanamine?
The InChIKey is AQDFVTHUIHPFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N5/c1-2-17-7-10-5-11(15)14(12(16)6-10)20-3-4-21-9-18-19-13(21)8-20/h5-6,9,17H,2-4,7-8H2,1H3.
What are the key properties of N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,5-difluorophenyl]methyl]ethanamine?
N-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,5-difluorophenyl]methyl]ethanamine has a molecular weight of 293.32 g/mol, XLogP of 1.69, 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)-3,5-difluorophenyl]methyl]ethanamine is sourced from PubChem (CID 64575733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).