1-[2-(propan-2-ylsulfamoylamino)ethyl]triazole-4-carboxylic acid

C8H15N5O4S — CID 114806464

IUPAC1-[2-(propan-2-ylsulfamoylamino)ethyl]triazole-4-carboxylic acid
SMILESCC(C)NS(=O)(=O)NCCn1cc(C(=O)O)nn1
InChIInChI=1S/C8H15N5O4S/c1-6(2)11-18(16,17)9-3-4-13-5-7(8(14)15)10-12-13/h5-6,9,11H,3-4H2,1-2H3,(H,14,15)
InChIKeyXEACNEUHMNFIFS-UHFFFAOYSA-N
MW277.31 g/mol
LogP-1.19
Rot. Bonds7

About 1-[2-(propan-2-ylsulfamoylamino)ethyl]triazole-4-carboxylic acid

1-[2-(propan-2-ylsulfamoylamino)ethyl]triazole-4-carboxylic acid (PubChem CID 114806464) has the molecular formula C8H15N5O4S and a molecular weight of 277.31 g/mol. Its IUPAC name is 1-[2-(propan-2-ylsulfamoylamino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(propan-2-ylsulfamoylamino)ethyl]triazole-4-carboxylic acid
PubChem CID114806464
Molecular FormulaC8H15N5O4S
Molecular Weight277.31 g/mol
Exact Mass277.08
IUPAC Name1-[2-(propan-2-ylsulfamoylamino)ethyl]triazole-4-carboxylic acid
SMILESCC(C)NS(=O)(=O)NCCn1cc(C(=O)O)nn1
InChIInChI=1S/C8H15N5O4S/c1-6(2)11-18(16,17)9-3-4-13-5-7(8(14)15)10-12-13/h5-6,9,11H,3-4H2,1-2H3,(H,14,15)
InChIKeyXEACNEUHMNFIFS-UHFFFAOYSA-N
XLogP-1.19
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2,2,2-trifluoroethylsulfamoylamino)ethyl]triazole-4-carboxylic acid
CID 114806463
1-[2-[[2-(propan-2-ylamino)acetyl]amino]ethyl]triazole-4-carboxylic acid
CID 107500149
1-[2-(2-methoxyethoxyamino)ethyl]triazole-4-carboxylic acid
CID 103261684
1-[2-[3-(propan-2-ylamino)propanoylamino]ethyl]triazole-4-carboxylic acid
CID 107500250
1-[2-(pentan-3-ylamino)ethyl]triazole-4-carboxylic acid
CID 103231103
1-[2-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]triazole-4-carboxylic acid
CID 103256503
1-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]ethyl]triazole-4-carboxylic acid
CID 103246248
1-[2-[1-(dimethylamino)propan-2-ylamino]ethyl]triazole-4-carboxylic acid
CID 103260834
1-[2-(hexan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103248347
1-[2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103233333
1-[2-(4-methylsulfanylbutan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103265843
1-[2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]ethyl]triazole-4-carboxylic acid
CID 79997904

Frequently Asked Questions

What is the IUPAC name of 1-[2-(propan-2-ylsulfamoylamino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(propan-2-ylsulfamoylamino)ethyl]triazole-4-carboxylic acid (CID 114806464) is 1-[2-(propan-2-ylsulfamoylamino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(propan-2-ylsulfamoylamino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(propan-2-ylsulfamoylamino)ethyl]triazole-4-carboxylic acid is CC(C)NS(=O)(=O)NCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(propan-2-ylsulfamoylamino)ethyl]triazole-4-carboxylic acid?
The InChIKey is XEACNEUHMNFIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O4S/c1-6(2)11-18(16,17)9-3-4-13-5-7(8(14)15)10-12-13/h5-6,9,11H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 1-[2-(propan-2-ylsulfamoylamino)ethyl]triazole-4-carboxylic acid?
1-[2-(propan-2-ylsulfamoylamino)ethyl]triazole-4-carboxylic acid has a molecular weight of 277.31 g/mol, XLogP of -1.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(propan-2-ylsulfamoylamino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 114806464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).