2-methoxy-N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine

C13H15N5OS — CID 114353286

IUPAC2-methoxy-N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine
SMILESCOCCNCc1nn2c(-c3ccccc3)nnc2s1
InChIInChI=1S/C13H15N5OS/c1-19-8-7-14-9-11-17-18-12(15-16-13(18)20-11)10-5-3-2-4-6-10/h2-6,14H,7-9H2,1H3
InChIKeyYRJQYNGSSFRKSG-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.59
Rot. Bonds6

About 2-methoxy-N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine

2-methoxy-N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine (PubChem CID 114353286) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-methoxy-N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine
PubChem CID114353286
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC Name2-methoxy-N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine
SMILESCOCCNCc1nn2c(-c3ccccc3)nnc2s1
InChIInChI=1S/C13H15N5OS/c1-19-8-7-14-9-11-17-18-12(15-16-13(18)20-11)10-5-3-2-4-6-10/h2-6,14H,7-9H2,1H3
InChIKeyYRJQYNGSSFRKSG-UHFFFAOYSA-N
XLogP1.59
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.59
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 2-methoxy-N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine (CID 114353286) is 2-methoxy-N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine is COCCNCc1nn2c(-c3ccccc3)nnc2s1.
What is the InChIKey of 2-methoxy-N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine?
The InChIKey is YRJQYNGSSFRKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-19-8-7-14-9-11-17-18-12(15-16-13(18)20-11)10-5-3-2-4-6-10/h2-6,14H,7-9H2,1H3.
What are the key properties of 2-methoxy-N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine?
2-methoxy-N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine has a molecular weight of 289.36 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine is sourced from PubChem (CID 114353286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).