4-[[2-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide

C24H23N5O2 — CID 164613078

IUPAC4-[[2-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide
SMILESCc1cc(C)cc(-n2nc(-c3ccccc3)nc2CNc2ccc(C(=O)NO)cc2)c1
InChIInChI=1S/C24H23N5O2/c1-16-12-17(2)14-21(13-16)29-22(26-23(27-29)18-6-4-3-5-7-18)15-25-20-10-8-19(9-11-20)24(30)28-31/h3-14,25,31H,15H2,1-2H3,(H,28,30)
InChIKeyMLGCBOAGWQLZHZ-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.28
Rot. Bonds6

About 4-[[2-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide

4-[[2-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide (PubChem CID 164613078) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-[[2-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[2-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide
PubChem CID164613078
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name4-[[2-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide
SMILESCc1cc(C)cc(-n2nc(-c3ccccc3)nc2CNc2ccc(C(=O)NO)cc2)c1
InChIInChI=1S/C24H23N5O2/c1-16-12-17(2)14-21(13-16)29-22(26-23(27-29)18-6-4-3-5-7-18)15-25-20-10-8-19(9-11-20)24(30)28-31/h3-14,25,31H,15H2,1-2H3,(H,28,30)
InChIKeyMLGCBOAGWQLZHZ-UHFFFAOYSA-N
XLogP4.28
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[2-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide?
The IUPAC name of 4-[[2-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide (CID 164613078) is 4-[[2-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[2-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide?
The canonical SMILES for 4-[[2-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide is Cc1cc(C)cc(-n2nc(-c3ccccc3)nc2CNc2ccc(C(=O)NO)cc2)c1.
What is the InChIKey of 4-[[2-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide?
The InChIKey is MLGCBOAGWQLZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-16-12-17(2)14-21(13-16)29-22(26-23(27-29)18-6-4-3-5-7-18)15-25-20-10-8-19(9-11-20)24(30)28-31/h3-14,25,31H,15H2,1-2H3,(H,28,30).
What are the key properties of 4-[[2-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide?
4-[[2-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide has a molecular weight of 413.48 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide is sourced from PubChem (CID 164613078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).