5-(aminomethyl)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]triazole-4-carboxylic acid

C9H15N5O5S — CID 103121661

IUPAC5-(aminomethyl)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1CCS(=O)(=O)CCC(N)=O
InChIInChI=1S/C9H15N5O5S/c10-5-6-8(9(16)17)12-13-14(6)2-4-20(18,19)3-1-7(11)15/h1-5,10H2,(H2,11,15)(H,16,17)
InChIKeyJSLVSCFBULXQKW-UHFFFAOYSA-N
MW305.32 g/mol
LogP-2.27
Rot. Bonds8

About 5-(aminomethyl)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]triazole-4-carboxylic acid

5-(aminomethyl)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]triazole-4-carboxylic acid (PubChem CID 103121661) has the molecular formula C9H15N5O5S and a molecular weight of 305.32 g/mol. Its IUPAC name is 5-(aminomethyl)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]triazole-4-carboxylic acid
PubChem CID103121661
Molecular FormulaC9H15N5O5S
Molecular Weight305.32 g/mol
Exact Mass305.08
IUPAC Name5-(aminomethyl)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]triazole-4-carboxylic acid
SMILESNCc1c(C(=O)O)nnn1CCS(=O)(=O)CCC(N)=O
InChIInChI=1S/C9H15N5O5S/c10-5-6-8(9(16)17)12-13-14(6)2-4-20(18,19)3-1-7(11)15/h1-5,10H2,(H2,11,15)(H,16,17)
InChIKeyJSLVSCFBULXQKW-UHFFFAOYSA-N
XLogP-2.27
TPSA171.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 5-2.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]triazole-4-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]triazole-4-carboxylic acid (CID 103121661) is 5-(aminomethyl)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]triazole-4-carboxylic acid is NCc1c(C(=O)O)nnn1CCS(=O)(=O)CCC(N)=O.
What is the InChIKey of 5-(aminomethyl)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]triazole-4-carboxylic acid?
The InChIKey is JSLVSCFBULXQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O5S/c10-5-6-8(9(16)17)12-13-14(6)2-4-20(18,19)3-1-7(11)15/h1-5,10H2,(H2,11,15)(H,16,17).
What are the key properties of 5-(aminomethyl)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]triazole-4-carboxylic acid?
5-(aminomethyl)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]triazole-4-carboxylic acid has a molecular weight of 305.32 g/mol, XLogP of -2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-[2-(3-amino-3-oxopropyl)sulfonylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 103121661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).