ethyl 5-(aminomethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate

C9H16N4O4S — CID 103111523

IUPACethyl 5-(aminomethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCS(C)(=O)=O)c1CN
InChIInChI=1S/C9H16N4O4S/c1-3-17-9(14)8-7(6-10)13(12-11-8)4-5-18(2,15)16/h3-6,10H2,1-2H3
InChIKeyYZBYRDLPUAEHCF-UHFFFAOYSA-N
MW276.32 g/mol
LogP-1.04
Rot. Bonds6

About ethyl 5-(aminomethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate

ethyl 5-(aminomethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate (PubChem CID 103111523) has the molecular formula C9H16N4O4S and a molecular weight of 276.32 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate
PubChem CID103111523
Molecular FormulaC9H16N4O4S
Molecular Weight276.32 g/mol
Exact Mass276.09
IUPAC Nameethyl 5-(aminomethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCS(C)(=O)=O)c1CN
InChIInChI=1S/C9H16N4O4S/c1-3-17-9(14)8-7(6-10)13(12-11-8)4-5-18(2,15)16/h3-6,10H2,1-2H3
InChIKeyYZBYRDLPUAEHCF-UHFFFAOYSA-N
XLogP-1.04
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate (CID 103111523) is ethyl 5-(aminomethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCS(C)(=O)=O)c1CN.
What is the InChIKey of ethyl 5-(aminomethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate?
The InChIKey is YZBYRDLPUAEHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O4S/c1-3-17-9(14)8-7(6-10)13(12-11-8)4-5-18(2,15)16/h3-6,10H2,1-2H3.
What are the key properties of ethyl 5-(aminomethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate?
ethyl 5-(aminomethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate has a molecular weight of 276.32 g/mol, XLogP of -1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylate is sourced from PubChem (CID 103111523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).