4-[[2-(1,2,4-triazol-1-yl)phenyl]sulfamoyl]butanoic acid

C12H14N4O4S — CID 43711492

IUPAC4-[[2-(1,2,4-triazol-1-yl)phenyl]sulfamoyl]butanoic acid
SMILESO=C(O)CCCS(=O)(=O)Nc1ccccc1-n1cncn1
InChIInChI=1S/C12H14N4O4S/c17-12(18)6-3-7-21(19,20)15-10-4-1-2-5-11(10)16-9-13-8-14-16/h1-2,4-5,8-9,15H,3,6-7H2,(H,17,18)
InChIKeyFPQRLKRGBRDUDU-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.87
Rot. Bonds7

About 4-[[2-(1,2,4-triazol-1-yl)phenyl]sulfamoyl]butanoic acid

4-[[2-(1,2,4-triazol-1-yl)phenyl]sulfamoyl]butanoic acid (PubChem CID 43711492) has the molecular formula C12H14N4O4S and a molecular weight of 310.33 g/mol. Its IUPAC name is 4-[[2-(1,2,4-triazol-1-yl)phenyl]sulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[[2-(1,2,4-triazol-1-yl)phenyl]sulfamoyl]butanoic acid
PubChem CID43711492
Molecular FormulaC12H14N4O4S
Molecular Weight310.33 g/mol
Exact Mass310.07
IUPAC Name4-[[2-(1,2,4-triazol-1-yl)phenyl]sulfamoyl]butanoic acid
SMILESO=C(O)CCCS(=O)(=O)Nc1ccccc1-n1cncn1
InChIInChI=1S/C12H14N4O4S/c17-12(18)6-3-7-21(19,20)15-10-4-1-2-5-11(10)16-9-13-8-14-16/h1-2,4-5,8-9,15H,3,6-7H2,(H,17,18)
InChIKeyFPQRLKRGBRDUDU-UHFFFAOYSA-N
XLogP0.87
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]butane-1-sulfonamide
CID 116815655
4-[[2-(tetrazol-1-yl)phenyl]sulfamoyl]butanoic acid
CID 43710270
4-oxo-4-[2-(1,2,4-triazol-1-yl)anilino]butanoic acid
CID 54867933
4-[(2-methylphenyl)sulfamoyl]butanoic acid
CID 28513713
2-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 43699115
2-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]benzenesulfonamide
CID 35367970
4-ethyl-N-[2-(1,2,4-triazol-1-yl)phenyl]benzenesulfonamide
CID 35368037
phenyl N-[2-(1,2,4-triazol-1-yl)phenyl]carbamate
CID 60755049
2-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]ethanesulfonamide
CID 107650644
N-[2-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazole-5-sulfonamide
CID 102692481
N-[2-(1,2,4-triazol-1-yl)phenyl]piperazine-1-sulfonamide
CID 61253900
(2S)-2-amino-N-[2-(1,2,4-triazol-1-yl)phenyl]hexanamide
CID 103830798

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,2,4-triazol-1-yl)phenyl]sulfamoyl]butanoic acid?
The IUPAC name of 4-[[2-(1,2,4-triazol-1-yl)phenyl]sulfamoyl]butanoic acid (CID 43711492) is 4-[[2-(1,2,4-triazol-1-yl)phenyl]sulfamoyl]butanoic acid.
What is the SMILES notation for 4-[[2-(1,2,4-triazol-1-yl)phenyl]sulfamoyl]butanoic acid?
The canonical SMILES for 4-[[2-(1,2,4-triazol-1-yl)phenyl]sulfamoyl]butanoic acid is O=C(O)CCCS(=O)(=O)Nc1ccccc1-n1cncn1.
What is the InChIKey of 4-[[2-(1,2,4-triazol-1-yl)phenyl]sulfamoyl]butanoic acid?
The InChIKey is FPQRLKRGBRDUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c17-12(18)6-3-7-21(19,20)15-10-4-1-2-5-11(10)16-9-13-8-14-16/h1-2,4-5,8-9,15H,3,6-7H2,(H,17,18).
What are the key properties of 4-[[2-(1,2,4-triazol-1-yl)phenyl]sulfamoyl]butanoic acid?
4-[[2-(1,2,4-triazol-1-yl)phenyl]sulfamoyl]butanoic acid has a molecular weight of 310.33 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,2,4-triazol-1-yl)phenyl]sulfamoyl]butanoic acid is sourced from PubChem (CID 43711492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).