4-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide

C19H22N6O4S2 — CID 135358203

IUPAC4-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(Sc3ccc(C(=O)NO)cc3)n2N)c1
InChIInChI=1S/C19H22N6O4S2/c1-3-24(4-2)31(28,29)16-7-5-6-14(12-16)17-21-22-19(25(17)20)30-15-10-8-13(9-11-15)18(26)23-27/h5-12,27H,3-4,20H2,1-2H3,(H,23,26)
InChIKeySQFCRUKKOCFQTP-UHFFFAOYSA-N
MW462.56 g/mol
LogP1.96
Rot. Bonds8

About 4-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide

4-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide (PubChem CID 135358203) has the molecular formula C19H22N6O4S2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 4-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide
PubChem CID135358203
Molecular FormulaC19H22N6O4S2
Molecular Weight462.56 g/mol
Exact Mass462.11
IUPAC Name4-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(Sc3ccc(C(=O)NO)cc3)n2N)c1
InChIInChI=1S/C19H22N6O4S2/c1-3-24(4-2)31(28,29)16-7-5-6-14(12-16)17-21-22-19(25(17)20)30-15-10-8-13(9-11-15)18(26)23-27/h5-12,27H,3-4,20H2,1-2H3,(H,23,26)
InChIKeySQFCRUKKOCFQTP-UHFFFAOYSA-N
XLogP1.96
TPSA143.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide (CID 135358203) is 4-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(Sc3ccc(C(=O)NO)cc3)n2N)c1.
What is the InChIKey of 4-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide?
The InChIKey is SQFCRUKKOCFQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4S2/c1-3-24(4-2)31(28,29)16-7-5-6-14(12-16)17-21-22-19(25(17)20)30-15-10-8-13(9-11-15)18(26)23-27/h5-12,27H,3-4,20H2,1-2H3,(H,23,26).
What are the key properties of 4-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide?
4-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide has a molecular weight of 462.56 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide is sourced from PubChem (CID 135358203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).