4-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzenesulfonamide

C15H14N6O3S — CID 5330789

IUPAC4-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1ccccc1
InChIInChI=1S/C15H14N6O3S/c16-14-19-15(18-11-6-8-12(9-7-11)25(17,23)24)20-21(14)13(22)10-4-2-1-3-5-10/h1-9H,(H2,17,23,24)(H3,16,18,19,20)
InChIKeyPTFAHECOMVRYLS-UHFFFAOYSA-N
MW358.38 g/mol
LogP0.94
Rot. Bonds4

About 4-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzenesulfonamide

4-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzenesulfonamide (PubChem CID 5330789) has the molecular formula C15H14N6O3S and a molecular weight of 358.38 g/mol. Its IUPAC name is 4-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzenesulfonamide
PubChem CID5330789
Molecular FormulaC15H14N6O3S
Molecular Weight358.38 g/mol
Exact Mass358.08
IUPAC Name4-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1ccccc1
InChIInChI=1S/C15H14N6O3S/c16-14-19-15(18-11-6-8-12(9-7-11)25(17,23)24)20-21(14)13(22)10-4-2-1-3-5-10/h1-9H,(H2,17,23,24)(H3,16,18,19,20)
InChIKeyPTFAHECOMVRYLS-UHFFFAOYSA-N
XLogP0.94
TPSA145.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzenesulfonamide?
The IUPAC name of 4-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzenesulfonamide (CID 5330789) is 4-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzenesulfonamide.
What is the SMILES notation for 4-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzenesulfonamide?
The canonical SMILES for 4-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzenesulfonamide is Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1ccccc1.
What is the InChIKey of 4-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzenesulfonamide?
The InChIKey is PTFAHECOMVRYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O3S/c16-14-19-15(18-11-6-8-12(9-7-11)25(17,23)24)20-21(14)13(22)10-4-2-1-3-5-10/h1-9H,(H2,17,23,24)(H3,16,18,19,20).
What are the key properties of 4-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzenesulfonamide?
4-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzenesulfonamide has a molecular weight of 358.38 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-1-benzoyl-1,2,4-triazol-3-yl)amino]benzenesulfonamide is sourced from PubChem (CID 5330789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).