2-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]propanoic acid

C7H12N4O4S — CID 64547817

IUPAC2-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)NCCc1ncn[nH]1
InChIInChI=1S/C7H12N4O4S/c1-5(7(12)13)16(14,15)10-3-2-6-8-4-9-11-6/h4-5,10H,2-3H2,1H3,(H,12,13)(H,8,9,11)
InChIKeyCYFRHTMZYOTVJO-UHFFFAOYSA-N
MW248.26 g/mol
LogP-1.26
Rot. Bonds6

About 2-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]propanoic acid

2-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]propanoic acid (PubChem CID 64547817) has the molecular formula C7H12N4O4S and a molecular weight of 248.26 g/mol. Its IUPAC name is 2-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]propanoic acid
PubChem CID64547817
Molecular FormulaC7H12N4O4S
Molecular Weight248.26 g/mol
Exact Mass248.06
IUPAC Name2-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)NCCc1ncn[nH]1
InChIInChI=1S/C7H12N4O4S/c1-5(7(12)13)16(14,15)10-3-2-6-8-4-9-11-6/h4-5,10H,2-3H2,1H3,(H,12,13)(H,8,9,11)
InChIKeyCYFRHTMZYOTVJO-UHFFFAOYSA-N
XLogP-1.26
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanesulfonamide
CID 79579464
2-(2-pyridin-4-ylethylsulfamoyl)propanoic acid
CID 54947129
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]piperidine-1-sulfonamide
CID 64530904
3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64526101
(2S)-3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64523717
2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 104686734
3-hydroxy-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64530002
2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 64547511
2-methyl-3-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
CID 64548188
1-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]piperidine-2-carboxylic acid
CID 64547804
2-methyl-3-[methyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]propanoic acid
CID 64530195
2-amino-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanesulfonamide
CID 64532031

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]propanoic acid?
The IUPAC name of 2-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]propanoic acid (CID 64547817) is 2-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]propanoic acid.
What is the SMILES notation for 2-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]propanoic acid?
The canonical SMILES for 2-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]propanoic acid is CC(C(=O)O)S(=O)(=O)NCCc1ncn[nH]1.
What is the InChIKey of 2-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]propanoic acid?
The InChIKey is CYFRHTMZYOTVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O4S/c1-5(7(12)13)16(14,15)10-3-2-6-8-4-9-11-6/h4-5,10H,2-3H2,1H3,(H,12,13)(H,8,9,11).
What are the key properties of 2-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]propanoic acid?
2-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]propanoic acid has a molecular weight of 248.26 g/mol, XLogP of -1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]propanoic acid is sourced from PubChem (CID 64547817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).