1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid

C13H12N4O3 — CID 102711027

IUPAC1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid
SMILESCn1cnnc1CN1C(=O)Cc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H12N4O3/c1-16-7-14-15-11(16)6-17-10-4-9(13(19)20)3-2-8(10)5-12(17)18/h2-4,7H,5-6H2,1H3,(H,19,20)
InChIKeyLWHZBGLOQBTCSC-UHFFFAOYSA-N
MW272.26 g/mol
LogP0.60
Rot. Bonds3

About 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid

1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid (PubChem CID 102711027) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid
PubChem CID102711027
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid
SMILESCn1cnnc1CN1C(=O)Cc2ccc(C(=O)O)cc21
InChIInChI=1S/C13H12N4O3/c1-16-7-14-15-11(16)6-17-10-4-9(13(19)20)3-2-8(10)5-12(17)18/h2-4,7H,5-6H2,1H3,(H,19,20)
InChIKeyLWHZBGLOQBTCSC-UHFFFAOYSA-N
XLogP0.60
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid?
The IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid (CID 102711027) is 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid.
What is the SMILES notation for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid?
The canonical SMILES for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid is Cn1cnnc1CN1C(=O)Cc2ccc(C(=O)O)cc21.
What is the InChIKey of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid?
The InChIKey is LWHZBGLOQBTCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-16-7-14-15-11(16)6-17-10-4-9(13(19)20)3-2-8(10)5-12(17)18/h2-4,7H,5-6H2,1H3,(H,19,20).
What are the key properties of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid?
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid has a molecular weight of 272.26 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid is sourced from PubChem (CID 102711027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).