1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-chlorophenyl)urea

C15H14ClN7O3S — CID 155527018

IUPAC1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-chlorophenyl)urea
SMILESNc1nc(NC(=O)Nc2ccc(Cl)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H14ClN7O3S/c16-9-1-3-10(4-2-9)19-15(24)21-14-20-13(17)23(22-14)11-5-7-12(8-6-11)27(18,25)26/h1-8H,(H2,18,25,26)(H4,17,19,20,21,22,24)
InChIKeyJQYMIYBUMXAHTA-UHFFFAOYSA-N
MW407.84 g/mol
LogP1.79
Rot. Bonds4

About 1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-chlorophenyl)urea

1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-chlorophenyl)urea (PubChem CID 155527018) has the molecular formula C15H14ClN7O3S and a molecular weight of 407.84 g/mol. Its IUPAC name is 1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-chlorophenyl)urea
PubChem CID155527018
Molecular FormulaC15H14ClN7O3S
Molecular Weight407.84 g/mol
Exact Mass407.06
IUPAC Name1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-chlorophenyl)urea
SMILESNc1nc(NC(=O)Nc2ccc(Cl)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H14ClN7O3S/c16-9-1-3-10(4-2-9)19-15(24)21-14-20-13(17)23(22-14)11-5-7-12(8-6-11)27(18,25)26/h1-8H,(H2,18,25,26)(H4,17,19,20,21,22,24)
InChIKeyJQYMIYBUMXAHTA-UHFFFAOYSA-N
XLogP1.79
TPSA158.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.84
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-chlorophenyl)urea (CID 155527018) is 1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-chlorophenyl)urea is Nc1nc(NC(=O)Nc2ccc(Cl)cc2)nn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-chlorophenyl)urea?
The InChIKey is JQYMIYBUMXAHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN7O3S/c16-9-1-3-10(4-2-9)19-15(24)21-14-20-13(17)23(22-14)11-5-7-12(8-6-11)27(18,25)26/h1-8H,(H2,18,25,26)(H4,17,19,20,21,22,24).
What are the key properties of 1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-chlorophenyl)urea?
1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-chlorophenyl)urea has a molecular weight of 407.84 g/mol, XLogP of 1.79, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-1-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 155527018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).