methyl 2-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]thiophen-2-yl]acetate

C13H18N4O2S — CID 103920444

IUPACmethyl 2-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]thiophen-2-yl]acetate
SMILESCCn1cnnc1CNCc1ccc(CC(=O)OC)s1
InChIInChI=1S/C13H18N4O2S/c1-3-17-9-15-16-12(17)8-14-7-11-5-4-10(20-11)6-13(18)19-2/h4-5,9,14H,3,6-8H2,1-2H3
InChIKeyMJLLSIISLURBHO-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.36
Rot. Bonds7

About methyl 2-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]thiophen-2-yl]acetate

methyl 2-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]thiophen-2-yl]acetate (PubChem CID 103920444) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is methyl 2-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]thiophen-2-yl]acetate
PubChem CID103920444
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Namemethyl 2-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]thiophen-2-yl]acetate
SMILESCCn1cnnc1CNCc1ccc(CC(=O)OC)s1
InChIInChI=1S/C13H18N4O2S/c1-3-17-9-15-16-12(17)8-14-7-11-5-4-10(20-11)6-13(18)19-2/h4-5,9,14H,3,6-8H2,1-2H3
InChIKeyMJLLSIISLURBHO-UHFFFAOYSA-N
XLogP1.36
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]thiophen-2-yl]acetate with MolForge

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Related Compounds

methyl 3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-2-carboxylate
CID 103920442
methyl 2-[5-[[(5-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894584
methyl 2-[5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophen-2-yl]acetate
CID 82893986
methyl 2-[5-[(1,3-thiazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate
CID 104588985
methyl 2-[5-[(1,2-oxazol-5-ylmethylamino)methyl]thiophen-2-yl]acetate
CID 114185987
methyl 2-[5-[[(3-ethylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82895050
methyl 2-[5-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 103923999
methyl 2-[5-[(1,3-thiazol-4-ylmethylamino)methyl]thiophen-2-yl]acetate
CID 82893938
methyl 2-[5-[[(4-cyanophenyl)methylamino]methyl]thiophen-2-yl]acetate
CID 82887366
methyl 2-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]thiophen-2-yl]acetate
CID 103923824
methyl 2-[5-[[(2-bromophenyl)methylamino]methyl]thiophen-2-yl]acetate
CID 82894798
methyl 2-[5-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 102673112

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]thiophen-2-yl]acetate (CID 103920444) is methyl 2-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]thiophen-2-yl]acetate is CCn1cnnc1CNCc1ccc(CC(=O)OC)s1.
What is the InChIKey of methyl 2-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]thiophen-2-yl]acetate?
The InChIKey is MJLLSIISLURBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-3-17-9-15-16-12(17)8-14-7-11-5-4-10(20-11)6-13(18)19-2/h4-5,9,14H,3,6-8H2,1-2H3.
What are the key properties of methyl 2-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]thiophen-2-yl]acetate?
methyl 2-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]thiophen-2-yl]acetate has a molecular weight of 294.38 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 103920444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).