4-[[5-amino-1-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide

C17H16N6O3S — CID 10134610

IUPAC4-[[5-amino-1-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H16N6O3S/c18-16-21-17(20-13-7-9-14(10-8-13)27(19,25)26)22-23(16)15(24)11-6-12-4-2-1-3-5-12/h1-11H,(H2,19,25,26)(H3,18,20,21,22)/b11-6+
InChIKeyJNRBGGBTKUJYAT-IZZDOVSWSA-N
MW384.42 g/mol
LogP1.60
Rot. Bonds5

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

4-[[5-amino-1-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 10134610) has the molecular formula C17H16N6O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is 4-[[5-amino-1-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-1-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
PubChem CID10134610
Molecular FormulaC17H16N6O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC Name4-[[5-amino-1-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H16N6O3S/c18-16-21-17(20-13-7-9-14(10-8-13)27(19,25)26)22-23(16)15(24)11-6-12-4-2-1-3-5-12/h1-11H,(H2,19,25,26)(H3,18,20,21,22)/b11-6+
InChIKeyJNRBGGBTKUJYAT-IZZDOVSWSA-N
XLogP1.60
TPSA145.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-amino-1-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 10134610) is 4-[[5-amino-1-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-1-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-amino-1-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)/C=C/c1ccccc1.
What is the InChIKey of 4-[[5-amino-1-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The InChIKey is JNRBGGBTKUJYAT-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H16N6O3S/c18-16-21-17(20-13-7-9-14(10-8-13)27(19,25)26)22-23(16)15(24)11-6-12-4-2-1-3-5-12/h1-11H,(H2,19,25,26)(H3,18,20,21,22)/b11-6+.
What are the key properties of 4-[[5-amino-1-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
4-[[5-amino-1-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 384.42 g/mol, XLogP of 1.60, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-1-[(E)-3-phenylprop-2-enoyl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 10134610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).