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

C20H23N5O4S2 — CID 135358053

IUPAC4-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(Sc3ccc(C(=O)NO)cc3)n2C)c1
InChIInChI=1S/C20H23N5O4S2/c1-4-25(5-2)31(28,29)17-8-6-7-15(13-17)18-21-22-20(24(18)3)30-16-11-9-14(10-12-16)19(26)23-27/h6-13,27H,4-5H2,1-3H3,(H,23,26)
InChIKeyHTWSGOAKJGRUTD-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.78
Rot. Bonds8

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

4-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide (PubChem CID 135358053) has the molecular formula C20H23N5O4S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 4-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide
PubChem CID135358053
Molecular FormulaC20H23N5O4S2
Molecular Weight461.57 g/mol
Exact Mass461.12
IUPAC Name4-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(Sc3ccc(C(=O)NO)cc3)n2C)c1
InChIInChI=1S/C20H23N5O4S2/c1-4-25(5-2)31(28,29)17-8-6-7-15(13-17)18-21-22-20(24(18)3)30-16-11-9-14(10-12-16)19(26)23-27/h6-13,27H,4-5H2,1-3H3,(H,23,26)
InChIKeyHTWSGOAKJGRUTD-UHFFFAOYSA-N
XLogP2.78
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

N-hydroxy-4-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]benzamide
CID 135357464
N,N-diethyl-3-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2082373
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2087326
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2080842
N,N-diethyl-3-[4-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 112785137
N,N-diethyl-3-[4-methyl-5-(4-phenylbutan-2-ylsulfanyl)-1,2,4-triazol-3-yl]benzenesulfonamide
CID 60529429
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 16509511
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 42122384
N-carbamoyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16509517
3-(4-amino-5-propylsulfanyl-1,2,4-triazol-3-yl)-N,N-diethylbenzenesulfonamide
CID 24604083
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 16509512
N-tert-butyl-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16509507

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide (CID 135358053) is 4-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(Sc3ccc(C(=O)NO)cc3)n2C)c1.
What is the InChIKey of 4-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide?
The InChIKey is HTWSGOAKJGRUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S2/c1-4-25(5-2)31(28,29)17-8-6-7-15(13-17)18-21-22-20(24(18)3)30-16-11-9-14(10-12-16)19(26)23-27/h6-13,27H,4-5H2,1-3H3,(H,23,26).
What are the key properties of 4-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide?
4-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide has a molecular weight of 461.57 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(diethylsulfamoyl)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide is sourced from PubChem (CID 135358053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).