2-methoxy-N-[[1-(thiophen-3-ylmethyl)triazol-4-yl]methyl]ethanamine

C11H16N4OS — CID 66205423

IUPAC2-methoxy-N-[[1-(thiophen-3-ylmethyl)triazol-4-yl]methyl]ethanamine
SMILESCOCCNCc1cn(Cc2ccsc2)nn1
InChIInChI=1S/C11H16N4OS/c1-16-4-3-12-6-11-8-15(14-13-11)7-10-2-5-17-9-10/h2,5,8-9,12H,3-4,6-7H2,1H3
InChIKeyVLFRLYNNVACBIT-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.12
Rot. Bonds7

About 2-methoxy-N-[[1-(thiophen-3-ylmethyl)triazol-4-yl]methyl]ethanamine

2-methoxy-N-[[1-(thiophen-3-ylmethyl)triazol-4-yl]methyl]ethanamine (PubChem CID 66205423) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-methoxy-N-[[1-(thiophen-3-ylmethyl)triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[1-(thiophen-3-ylmethyl)triazol-4-yl]methyl]ethanamine
PubChem CID66205423
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name2-methoxy-N-[[1-(thiophen-3-ylmethyl)triazol-4-yl]methyl]ethanamine
SMILESCOCCNCc1cn(Cc2ccsc2)nn1
InChIInChI=1S/C11H16N4OS/c1-16-4-3-12-6-11-8-15(14-13-11)7-10-2-5-17-9-10/h2,5,8-9,12H,3-4,6-7H2,1H3
InChIKeyVLFRLYNNVACBIT-UHFFFAOYSA-N
XLogP1.12
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.12
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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Related Compounds

1-(6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazin-6-yl)-N-(thiophen-3-ylmethyl)methanamine
CID 118739135
N-methyl-1-{1-[1-(3-thienylmethyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methanamine bis(trifluoroacetate)
CID 31162386
4-(Methylsulfanylmethyl)-1-(thiophen-3-ylmethyl)triazole
CID 68515541
propane;N'-[(Z)-1-[1-(thiophen-3-ylmethyl)triazol-4-yl]but-2-en-2-yl]ethanimidamide
CID 144021757
(3R)-3-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-(thiophen-3-ylmethyl)piperidine
CID 29105694
(3S)-3-[[4-(methoxymethyl)triazol-1-yl]methyl]-1-(thiophen-3-ylmethyl)piperidine
CID 29105696
1-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)pyrazol-4-amine
CID 43728987
3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-(3-thienylmethyl)piperidine
CID 45246858
2-[4-(aminomethyl)triazol-1-yl]-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 55029882
N-[2-[4-(aminomethyl)triazol-1-yl]ethyl]-N-(thiophen-3-ylmethyl)cyclopropanamine
CID 55072751
N-methyl-1-[1-(3-piperidinylmethyl)-1H-1,2,3-triazol-4-yl]-N-(3-thienylmethyl)methanamine bis(trifluoroacetate)
CID 56854108
{1-[(thiophen-3-yl)methyl]-1H-1,2,3-triazol-4-yl}methanamine
CID 62053952

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[1-(thiophen-3-ylmethyl)triazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[1-(thiophen-3-ylmethyl)triazol-4-yl]methyl]ethanamine (CID 66205423) is 2-methoxy-N-[[1-(thiophen-3-ylmethyl)triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[1-(thiophen-3-ylmethyl)triazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[1-(thiophen-3-ylmethyl)triazol-4-yl]methyl]ethanamine is COCCNCc1cn(Cc2ccsc2)nn1.
What is the InChIKey of 2-methoxy-N-[[1-(thiophen-3-ylmethyl)triazol-4-yl]methyl]ethanamine?
The InChIKey is VLFRLYNNVACBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-16-4-3-12-6-11-8-15(14-13-11)7-10-2-5-17-9-10/h2,5,8-9,12H,3-4,6-7H2,1H3.
What are the key properties of 2-methoxy-N-[[1-(thiophen-3-ylmethyl)triazol-4-yl]methyl]ethanamine?
2-methoxy-N-[[1-(thiophen-3-ylmethyl)triazol-4-yl]methyl]ethanamine has a molecular weight of 252.34 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[1-(thiophen-3-ylmethyl)triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66205423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).