5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid

C12H20N4O6S — CID 103120708

IUPAC5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1c(C(=O)O)nnn1CCS(C)(=O)=O
InChIInChI=1S/C12H20N4O6S/c1-12(2,3)22-11(19)13-7-8-9(10(17)18)14-15-16(8)5-6-23(4,20)21/h5-7H2,1-4H3,(H,13,19)(H,17,18)
InChIKeyVBNMUYFYQGVFNG-UHFFFAOYSA-N
MW348.38 g/mol
LogP0.05
Rot. Bonds6

About 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid

5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid (PubChem CID 103120708) has the molecular formula C12H20N4O6S and a molecular weight of 348.38 g/mol. Its IUPAC name is 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid
PubChem CID103120708
Molecular FormulaC12H20N4O6S
Molecular Weight348.38 g/mol
Exact Mass348.11
IUPAC Name5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1c(C(=O)O)nnn1CCS(C)(=O)=O
InChIInChI=1S/C12H20N4O6S/c1-12(2,3)22-11(19)13-7-8-9(10(17)18)14-15-16(8)5-6-23(4,20)21/h5-7H2,1-4H3,(H,13,19)(H,17,18)
InChIKeyVBNMUYFYQGVFNG-UHFFFAOYSA-N
XLogP0.05
TPSA140.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid (CID 103120708) is 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid is CC(C)(C)OC(=O)NCc1c(C(=O)O)nnn1CCS(C)(=O)=O.
What is the InChIKey of 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid?
The InChIKey is VBNMUYFYQGVFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O6S/c1-12(2,3)22-11(19)13-7-8-9(10(17)18)14-15-16(8)5-6-23(4,20)21/h5-7H2,1-4H3,(H,13,19)(H,17,18).
What are the key properties of 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid?
5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid has a molecular weight of 348.38 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103120708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).