5-(4-phenyl-1-sulfamoylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid

C15H14N4O4S — CID 174218444

IUPAC5-(4-phenyl-1-sulfamoylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid
SMILESNS(=O)(=O)C1(c2n[nH]nc2C(=O)O)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C15H14N4O4S/c16-24(22,23)15(13-12(14(20)21)17-19-18-13)8-6-11(7-9-15)10-4-2-1-3-5-10/h1-8H,9H2,(H,20,21)(H2,16,22,23)(H,17,18,19)
InChIKeyQOPYCGHJZLJOIK-UHFFFAOYSA-N
MW346.37 g/mol
LogP1.03
Rot. Bonds4

About 5-(4-phenyl-1-sulfamoylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid

5-(4-phenyl-1-sulfamoylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid (PubChem CID 174218444) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is 5-(4-phenyl-1-sulfamoylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-phenyl-1-sulfamoylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid
PubChem CID174218444
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC Name5-(4-phenyl-1-sulfamoylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid
SMILESNS(=O)(=O)C1(c2n[nH]nc2C(=O)O)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C15H14N4O4S/c16-24(22,23)15(13-12(14(20)21)17-19-18-13)8-6-11(7-9-15)10-4-2-1-3-5-10/h1-8H,9H2,(H,20,21)(H2,16,22,23)(H,17,18,19)
InChIKeyQOPYCGHJZLJOIK-UHFFFAOYSA-N
XLogP1.03
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-phenyl-1-sulfamoylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-(4-phenyl-1-sulfamoylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid (CID 174218444) is 5-(4-phenyl-1-sulfamoylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-phenyl-1-sulfamoylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-(4-phenyl-1-sulfamoylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid is NS(=O)(=O)C1(c2n[nH]nc2C(=O)O)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 5-(4-phenyl-1-sulfamoylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid?
The InChIKey is QOPYCGHJZLJOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S/c16-24(22,23)15(13-12(14(20)21)17-19-18-13)8-6-11(7-9-15)10-4-2-1-3-5-10/h1-8H,9H2,(H,20,21)(H2,16,22,23)(H,17,18,19).
What are the key properties of 5-(4-phenyl-1-sulfamoylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid?
5-(4-phenyl-1-sulfamoylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid has a molecular weight of 346.37 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenyl-1-sulfamoylcyclohexa-2,4-dien-1-yl)-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 174218444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).