3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzohydrazide

C24H25N5O4S — CID 139838888

IUPAC3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzohydrazide
SMILESCCC(C)(C)c1cc(C(=O)NN)cc(-n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)c1O
InChIInChI=1S/C24H25N5O4S/c1-4-24(2,3)18-12-15(23(31)26-25)13-21(22(18)30)29-27-19-11-10-17(14-20(19)28-29)34(32,33)16-8-6-5-7-9-16/h5-14,30H,4,25H2,1-3H3,(H,26,31)
InChIKeySCYFJFNTUICVBJ-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.25
Rot. Bonds6

About 3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzohydrazide

3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzohydrazide (PubChem CID 139838888) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is 3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzohydrazide.

Molecular Properties

Compound Name3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzohydrazide
PubChem CID139838888
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC Name3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzohydrazide
SMILESCCC(C)(C)c1cc(C(=O)NN)cc(-n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)c1O
InChIInChI=1S/C24H25N5O4S/c1-4-24(2,3)18-12-15(23(31)26-25)13-21(22(18)30)29-27-19-11-10-17(14-20(19)28-29)34(32,33)16-8-6-5-7-9-16/h5-14,30H,4,25H2,1-3H3,(H,26,31)
InChIKeySCYFJFNTUICVBJ-UHFFFAOYSA-N
XLogP3.25
TPSA140.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid
CID 139839177
2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetohydrazide
CID 139839180
4-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]butanoic acid
CID 139839163
3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanehydrazide
CID 139839046
2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-cyclohexyl-4-hydroxyphenyl]acetohydrazide
CID 139838978
4-[5-(benzenesulfonyl)benzotriazol-2-yl]benzene-1,2,3-triol
CID 139838899
bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium
CID 87129662
4-[4-hydroxy-3-(2-methylbutan-2-yl)-5-(5-phenylsulfanylbenzotriazol-2-yl)phenyl]benzoic acid
CID 139838851
2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158345963
octyl 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-octylphenyl]propanoate
CID 139930512
2H-benzotriazole;3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid
CID 146318726
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate;2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate
CID 160900164

Frequently Asked Questions

What is the IUPAC name of 3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzohydrazide?
The IUPAC name of 3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzohydrazide (CID 139838888) is 3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzohydrazide.
What is the SMILES notation for 3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzohydrazide?
The canonical SMILES for 3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzohydrazide is CCC(C)(C)c1cc(C(=O)NN)cc(-n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)c1O.
What is the InChIKey of 3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzohydrazide?
The InChIKey is SCYFJFNTUICVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-4-24(2,3)18-12-15(23(31)26-25)13-21(22(18)30)29-27-19-11-10-17(14-20(19)28-29)34(32,33)16-8-6-5-7-9-16/h5-14,30H,4,25H2,1-3H3,(H,26,31).
What are the key properties of 3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzohydrazide?
3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzohydrazide has a molecular weight of 479.56 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzohydrazide is sourced from PubChem (CID 139838888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).