5-(aminomethyl)-1-(2-ethylsulfonylethyl)triazole-4-carboxylic acid

C8H14N4O4S — CID 103121433

IUPAC5-(aminomethyl)-1-(2-ethylsulfonylethyl)triazole-4-carboxylic acid
SMILESCCS(=O)(=O)CCn1nnc(C(=O)O)c1CN
InChIInChI=1S/C8H14N4O4S/c1-2-17(15,16)4-3-12-6(5-9)7(8(13)14)10-11-12/h2-5,9H2,1H3,(H,13,14)
InChIKeyIEKJTGWDPGBNBA-UHFFFAOYSA-N
MW262.29 g/mol
LogP-1.13
Rot. Bonds6

About 5-(aminomethyl)-1-(2-ethylsulfonylethyl)triazole-4-carboxylic acid

5-(aminomethyl)-1-(2-ethylsulfonylethyl)triazole-4-carboxylic acid (PubChem CID 103121433) has the molecular formula C8H14N4O4S and a molecular weight of 262.29 g/mol. Its IUPAC name is 5-(aminomethyl)-1-(2-ethylsulfonylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-(2-ethylsulfonylethyl)triazole-4-carboxylic acid
PubChem CID103121433
Molecular FormulaC8H14N4O4S
Molecular Weight262.29 g/mol
Exact Mass262.07
IUPAC Name5-(aminomethyl)-1-(2-ethylsulfonylethyl)triazole-4-carboxylic acid
SMILESCCS(=O)(=O)CCn1nnc(C(=O)O)c1CN
InChIInChI=1S/C8H14N4O4S/c1-2-17(15,16)4-3-12-6(5-9)7(8(13)14)10-11-12/h2-5,9H2,1H3,(H,13,14)
InChIKeyIEKJTGWDPGBNBA-UHFFFAOYSA-N
XLogP-1.13
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 5-1.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-(2-ethylsulfonylethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-(2-ethylsulfonylethyl)triazole-4-carboxylic acid (CID 103121433) is 5-(aminomethyl)-1-(2-ethylsulfonylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-(2-ethylsulfonylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-(2-ethylsulfonylethyl)triazole-4-carboxylic acid is CCS(=O)(=O)CCn1nnc(C(=O)O)c1CN.
What is the InChIKey of 5-(aminomethyl)-1-(2-ethylsulfonylethyl)triazole-4-carboxylic acid?
The InChIKey is IEKJTGWDPGBNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O4S/c1-2-17(15,16)4-3-12-6(5-9)7(8(13)14)10-11-12/h2-5,9H2,1H3,(H,13,14).
What are the key properties of 5-(aminomethyl)-1-(2-ethylsulfonylethyl)triazole-4-carboxylic acid?
5-(aminomethyl)-1-(2-ethylsulfonylethyl)triazole-4-carboxylic acid has a molecular weight of 262.29 g/mol, XLogP of -1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-(2-ethylsulfonylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103121433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).