1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylic acid

C12H12N4O3 — CID 55134419

IUPAC1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)NCc1ccccc1
InChIInChI=1S/C12H12N4O3/c17-11(13-6-9-4-2-1-3-5-9)8-16-7-10(12(18)19)14-15-16/h1-5,7H,6,8H2,(H,13,17)(H,18,19)
InChIKeyWOJWBAJZUBLPCD-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.29
Rot. Bonds5

About 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylic acid

1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 55134419) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID55134419
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)nn1)NCc1ccccc1
InChIInChI=1S/C12H12N4O3/c17-11(13-6-9-4-2-1-3-5-9)8-16-7-10(12(18)19)14-15-16/h1-5,7H,6,8H2,(H,13,17)(H,18,19)
InChIKeyWOJWBAJZUBLPCD-UHFFFAOYSA-N
XLogP0.29
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylic acid (CID 55134419) is 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)nn1)NCc1ccccc1.
What is the InChIKey of 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is WOJWBAJZUBLPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c17-11(13-6-9-4-2-1-3-5-9)8-16-7-10(12(18)19)14-15-16/h1-5,7H,6,8H2,(H,13,17)(H,18,19).
What are the key properties of 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 55134419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).