N-[[1-[2-(thiophen-2-ylmethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine

C13H20N4OS — CID 62485256

IUPACN-[[1-[2-(thiophen-2-ylmethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(CCOCc2cccs2)nn1
InChIInChI=1S/C13H20N4OS/c1-11(2)14-8-12-9-17(16-15-12)5-6-18-10-13-4-3-7-19-13/h3-4,7,9,11,14H,5-6,8,10H2,1-2H3
InChIKeyWSOOWXNAUXTFAA-UHFFFAOYSA-N
MW280.40 g/mol
LogP2.05
Rot. Bonds8

About N-[[1-[2-(thiophen-2-ylmethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine

N-[[1-[2-(thiophen-2-ylmethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine (PubChem CID 62485256) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is N-[[1-[2-(thiophen-2-ylmethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[2-(thiophen-2-ylmethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
PubChem CID62485256
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC NameN-[[1-[2-(thiophen-2-ylmethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(CCOCc2cccs2)nn1
InChIInChI=1S/C13H20N4OS/c1-11(2)14-8-12-9-17(16-15-12)5-6-18-10-13-4-3-7-19-13/h3-4,7,9,11,14H,5-6,8,10H2,1-2H3
InChIKeyWSOOWXNAUXTFAA-UHFFFAOYSA-N
XLogP2.05
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.05
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-(thiophen-2-ylmethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[2-(thiophen-2-ylmethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine (CID 62485256) is N-[[1-[2-(thiophen-2-ylmethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[2-(thiophen-2-ylmethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[2-(thiophen-2-ylmethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn(CCOCc2cccs2)nn1.
What is the InChIKey of N-[[1-[2-(thiophen-2-ylmethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
The InChIKey is WSOOWXNAUXTFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-11(2)14-8-12-9-17(16-15-12)5-6-18-10-13-4-3-7-19-13/h3-4,7,9,11,14H,5-6,8,10H2,1-2H3.
What are the key properties of N-[[1-[2-(thiophen-2-ylmethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine?
N-[[1-[2-(thiophen-2-ylmethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine has a molecular weight of 280.40 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(thiophen-2-ylmethoxy)ethyl]triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 62485256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).