2-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine

C10H20N4OS — CID 106453357

IUPAC2-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
SMILESCCCOCCSc1nnc(C)n1CCN
InChIInChI=1S/C10H20N4OS/c1-3-6-15-7-8-16-10-13-12-9(2)14(10)5-4-11/h3-8,11H2,1-2H3
InChIKeyGDZHZPJGLXDUFV-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.06
Rot. Bonds8

About 2-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine

2-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine (PubChem CID 106453357) has the molecular formula C10H20N4OS and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
PubChem CID106453357
Molecular FormulaC10H20N4OS
Molecular Weight244.36 g/mol
Exact Mass244.14
IUPAC Name2-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
SMILESCCCOCCSc1nnc(C)n1CCN
InChIInChI=1S/C10H20N4OS/c1-3-6-15-7-8-16-10-13-12-9(2)14(10)5-4-11/h3-8,11H2,1-2H3
InChIKeyGDZHZPJGLXDUFV-UHFFFAOYSA-N
XLogP1.06
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine?
The IUPAC name of 2-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine (CID 106453357) is 2-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine is CCCOCCSc1nnc(C)n1CCN.
What is the InChIKey of 2-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine?
The InChIKey is GDZHZPJGLXDUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4OS/c1-3-6-15-7-8-16-10-13-12-9(2)14(10)5-4-11/h3-8,11H2,1-2H3.
What are the key properties of 2-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine?
2-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine has a molecular weight of 244.36 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-(2-propoxyethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine is sourced from PubChem (CID 106453357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).