5-(2-aminoethyl)-1-(oxolan-3-ylmethyl)triazole-4-carboxylic acid

C10H16N4O3 — CID 103119018

IUPAC5-(2-aminoethyl)-1-(oxolan-3-ylmethyl)triazole-4-carboxylic acid
SMILESNCCc1c(C(=O)O)nnn1CC1CCOC1
InChIInChI=1S/C10H16N4O3/c11-3-1-8-9(10(15)16)12-13-14(8)5-7-2-4-17-6-7/h7H,1-6,11H2,(H,15,16)
InChIKeyLVJNGSRNQCDYMO-UHFFFAOYSA-N
MW240.26 g/mol
LogP-0.49
Rot. Bonds5

About 5-(2-aminoethyl)-1-(oxolan-3-ylmethyl)triazole-4-carboxylic acid

5-(2-aminoethyl)-1-(oxolan-3-ylmethyl)triazole-4-carboxylic acid (PubChem CID 103119018) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-(oxolan-3-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-(oxolan-3-ylmethyl)triazole-4-carboxylic acid
PubChem CID103119018
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name5-(2-aminoethyl)-1-(oxolan-3-ylmethyl)triazole-4-carboxylic acid
SMILESNCCc1c(C(=O)O)nnn1CC1CCOC1
InChIInChI=1S/C10H16N4O3/c11-3-1-8-9(10(15)16)12-13-14(8)5-7-2-4-17-6-7/h7H,1-6,11H2,(H,15,16)
InChIKeyLVJNGSRNQCDYMO-UHFFFAOYSA-N
XLogP-0.49
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-(oxolan-3-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(2-aminoethyl)-1-(oxolan-3-ylmethyl)triazole-4-carboxylic acid (CID 103119018) is 5-(2-aminoethyl)-1-(oxolan-3-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-aminoethyl)-1-(oxolan-3-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(2-aminoethyl)-1-(oxolan-3-ylmethyl)triazole-4-carboxylic acid is NCCc1c(C(=O)O)nnn1CC1CCOC1.
What is the InChIKey of 5-(2-aminoethyl)-1-(oxolan-3-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is LVJNGSRNQCDYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c11-3-1-8-9(10(15)16)12-13-14(8)5-7-2-4-17-6-7/h7H,1-6,11H2,(H,15,16).
What are the key properties of 5-(2-aminoethyl)-1-(oxolan-3-ylmethyl)triazole-4-carboxylic acid?
5-(2-aminoethyl)-1-(oxolan-3-ylmethyl)triazole-4-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of -0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1-(oxolan-3-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103119018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).