5-methyl-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid

C10H16N4O3 — CID 55029653

IUPAC5-methyl-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1C(C)C(=O)NC(C)C
InChIInChI=1S/C10H16N4O3/c1-5(2)11-9(15)7(4)14-6(3)8(10(16)17)12-13-14/h5,7H,1-4H3,(H,11,15)(H,16,17)
InChIKeyRDGRIDWLRSVRPP-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.37
Rot. Bonds4

About 5-methyl-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid

5-methyl-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid (PubChem CID 55029653) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 5-methyl-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid
PubChem CID55029653
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name5-methyl-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1C(C)C(=O)NC(C)C
InChIInChI=1S/C10H16N4O3/c1-5(2)11-9(15)7(4)14-6(3)8(10(16)17)12-13-14/h5,7H,1-4H3,(H,11,15)(H,16,17)
InChIKeyRDGRIDWLRSVRPP-UHFFFAOYSA-N
XLogP0.37
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid (CID 55029653) is 5-methyl-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1C(C)C(=O)NC(C)C.
What is the InChIKey of 5-methyl-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid?
The InChIKey is RDGRIDWLRSVRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-5(2)11-9(15)7(4)14-6(3)8(10(16)17)12-13-14/h5,7H,1-4H3,(H,11,15)(H,16,17).
What are the key properties of 5-methyl-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid?
5-methyl-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 55029653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).