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

C12H18N6S — CID 64580439

IUPACN-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(N2CCn3cnnc3C2)s1
InChIInChI=1S/C12H18N6S/c1-2-3-13-6-10-7-14-12(19-10)17-4-5-18-9-15-16-11(18)8-17/h7,9,13H,2-6,8H2,1H3
InChIKeyOSAJXGIQVNGLDC-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.25
Rot. Bonds5

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

N-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 64580439) has the molecular formula C12H18N6S and a molecular weight of 278.38 g/mol. Its IUPAC name is N-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID64580439
Molecular FormulaC12H18N6S
Molecular Weight278.38 g/mol
Exact Mass278.13
IUPAC NameN-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(N2CCn3cnnc3C2)s1
InChIInChI=1S/C12H18N6S/c1-2-3-13-6-10-7-14-12(19-10)17-4-5-18-9-15-16-11(18)8-17/h7,9,13H,2-6,8H2,1H3
InChIKeyOSAJXGIQVNGLDC-UHFFFAOYSA-N
XLogP1.25
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 64580439) is N-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1cnc(N2CCn3cnnc3C2)s1.
What is the InChIKey of N-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is OSAJXGIQVNGLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6S/c1-2-3-13-6-10-7-14-12(19-10)17-4-5-18-9-15-16-11(18)8-17/h7,9,13H,2-6,8H2,1H3.
What are the key properties of N-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 278.38 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 64580439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).