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

C13H18N4O2S — CID 82893986

IUPACmethyl 2-[5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNC(C)c2nncn2C)s1
InChIInChI=1S/C13H18N4O2S/c1-9(13-16-15-8-17(13)2)14-7-11-5-4-10(20-11)6-12(18)19-3/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyMOLZFYDCNDNRRE-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.44
Rot. Bonds6

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

methyl 2-[5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophen-2-yl]acetate (PubChem CID 82893986) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is methyl 2-[5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophen-2-yl]acetate
PubChem CID82893986
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Namemethyl 2-[5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNC(C)c2nncn2C)s1
InChIInChI=1S/C13H18N4O2S/c1-9(13-16-15-8-17(13)2)14-7-11-5-4-10(20-11)6-12(18)19-3/h4-5,8-9,14H,6-7H2,1-3H3
InChIKeyMOLZFYDCNDNRRE-UHFFFAOYSA-N
XLogP1.44
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophen-2-yl]acetate
CID 82886056
methyl 2-[5-[(pentan-3-ylamino)methyl]thiophen-2-yl]acetate
CID 82894176
methyl 2-[5-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 103920444
2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
CID 82894730
2-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-3-carboxylic acid
CID 103248668
methyl 2-[5-[[[(1S)-1-cyclopentylethyl]amino]methyl]thiophen-2-yl]acetate
CID 82888205
methyl 2-[5-[(1-hydroxypentan-3-ylamino)methyl]thiophen-2-yl]acetate
CID 115907658
N-[(4-ethylphenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43703003
methyl 2-[5-[(4-methylsulfanylbutan-2-ylamino)methyl]thiophen-2-yl]acetate
CID 115907619
5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]furan-3-carboxylic acid
CID 113432461
5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103248690
methyl 2-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]thiophen-2-yl]acetate
CID 103923824

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophen-2-yl]acetate (CID 82893986) is methyl 2-[5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNC(C)c2nncn2C)s1.
What is the InChIKey of methyl 2-[5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophen-2-yl]acetate?
The InChIKey is MOLZFYDCNDNRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-9(13-16-15-8-17(13)2)14-7-11-5-4-10(20-11)6-12(18)19-3/h4-5,8-9,14H,6-7H2,1-3H3.
What are the key properties of methyl 2-[5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophen-2-yl]acetate?
methyl 2-[5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophen-2-yl]acetate has a molecular weight of 294.38 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 82893986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).