ethyl 5-(aminomethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate

C10H18N4O4S — CID 103111654

IUPACethyl 5-(aminomethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCS(C)(=O)=O)c1CN
InChIInChI=1S/C10H18N4O4S/c1-3-18-10(15)9-8(7-11)14(13-12-9)5-4-6-19(2,16)17/h3-7,11H2,1-2H3
InChIKeyZGVYHAALJRHXHI-UHFFFAOYSA-N
MW290.35 g/mol
LogP-0.65
Rot. Bonds7

About ethyl 5-(aminomethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate

ethyl 5-(aminomethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate (PubChem CID 103111654) has the molecular formula C10H18N4O4S and a molecular weight of 290.35 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate
PubChem CID103111654
Molecular FormulaC10H18N4O4S
Molecular Weight290.35 g/mol
Exact Mass290.10
IUPAC Nameethyl 5-(aminomethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCS(C)(=O)=O)c1CN
InChIInChI=1S/C10H18N4O4S/c1-3-18-10(15)9-8(7-11)14(13-12-9)5-4-6-19(2,16)17/h3-7,11H2,1-2H3
InChIKeyZGVYHAALJRHXHI-UHFFFAOYSA-N
XLogP-0.65
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 5-0.65
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-(3-methylsulfonylpropyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate (CID 103111654) is ethyl 5-(aminomethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCCS(C)(=O)=O)c1CN.
What is the InChIKey of ethyl 5-(aminomethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate?
The InChIKey is ZGVYHAALJRHXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O4S/c1-3-18-10(15)9-8(7-11)14(13-12-9)5-4-6-19(2,16)17/h3-7,11H2,1-2H3.
What are the key properties of ethyl 5-(aminomethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate?
ethyl 5-(aminomethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate has a molecular weight of 290.35 g/mol, XLogP of -0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylate is sourced from PubChem (CID 103111654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).