1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylic acid

C8H12N4O3 — CID 62053680

IUPAC1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1CC(N)=O
InChIInChI=1S/C8H12N4O3/c1-4(2)7-6(8(14)15)10-11-12(7)3-5(9)13/h4H,3H2,1-2H3,(H2,9,13)(H,14,15)
InChIKeyRCOHUFBBUWHWSB-UHFFFAOYSA-N
MW212.21 g/mol
LogP-0.41
Rot. Bonds4

About 1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylic acid

1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 62053680) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID62053680
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1CC(N)=O
InChIInChI=1S/C8H12N4O3/c1-4(2)7-6(8(14)15)10-11-12(7)3-5(9)13/h4H,3H2,1-2H3,(H2,9,13)(H,14,15)
InChIKeyRCOHUFBBUWHWSB-UHFFFAOYSA-N
XLogP-0.41
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylic acid (CID 62053680) is 1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1CC(N)=O.
What is the InChIKey of 1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is RCOHUFBBUWHWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-4(2)7-6(8(14)15)10-11-12(7)3-5(9)13/h4H,3H2,1-2H3,(H2,9,13)(H,14,15).
What are the key properties of 1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylic acid?
1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 212.21 g/mol, XLogP of -0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-oxoethyl)-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 62053680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).