N-[[1-(2-thiomorpholin-4-ylethyl)triazol-4-yl]methyl]propan-1-amine

C12H23N5S — CID 62418855

IUPACN-[[1-(2-thiomorpholin-4-ylethyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCN2CCSCC2)nn1
InChIInChI=1S/C12H23N5S/c1-2-3-13-10-12-11-17(15-14-12)5-4-16-6-8-18-9-7-16/h11,13H,2-10H2,1H3
InChIKeyOAYAVFNTKMMCBG-UHFFFAOYSA-N
MW269.42 g/mol
LogP0.83
Rot. Bonds7

About N-[[1-(2-thiomorpholin-4-ylethyl)triazol-4-yl]methyl]propan-1-amine

N-[[1-(2-thiomorpholin-4-ylethyl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 62418855) has the molecular formula C12H23N5S and a molecular weight of 269.42 g/mol. Its IUPAC name is N-[[1-(2-thiomorpholin-4-ylethyl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-thiomorpholin-4-ylethyl)triazol-4-yl]methyl]propan-1-amine
PubChem CID62418855
Molecular FormulaC12H23N5S
Molecular Weight269.42 g/mol
Exact Mass269.17
IUPAC NameN-[[1-(2-thiomorpholin-4-ylethyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CCN2CCSCC2)nn1
InChIInChI=1S/C12H23N5S/c1-2-3-13-10-12-11-17(15-14-12)5-4-16-6-8-18-9-7-16/h11,13H,2-10H2,1H3
InChIKeyOAYAVFNTKMMCBG-UHFFFAOYSA-N
XLogP0.83
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.42
LogP ≤ 50.83
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 N-[[1-(2-thiomorpholin-4-ylethyl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2-thiomorpholin-4-ylethyl)triazol-4-yl]methyl]propan-1-amine (CID 62418855) is N-[[1-(2-thiomorpholin-4-ylethyl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2-thiomorpholin-4-ylethyl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2-thiomorpholin-4-ylethyl)triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(CCN2CCSCC2)nn1.
What is the InChIKey of N-[[1-(2-thiomorpholin-4-ylethyl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is OAYAVFNTKMMCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5S/c1-2-3-13-10-12-11-17(15-14-12)5-4-16-6-8-18-9-7-16/h11,13H,2-10H2,1H3.
What are the key properties of N-[[1-(2-thiomorpholin-4-ylethyl)triazol-4-yl]methyl]propan-1-amine?
N-[[1-(2-thiomorpholin-4-ylethyl)triazol-4-yl]methyl]propan-1-amine has a molecular weight of 269.42 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-thiomorpholin-4-ylethyl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 62418855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).