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

C22H17Cl2N5O2 — CID 164617878

IUPAC4-[[5-(3,4-dichlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(NCc2nc(-c3ccc(Cl)c(Cl)c3)nn2-c2ccccc2)cc1
InChIInChI=1S/C22H17Cl2N5O2/c23-18-11-8-15(12-19(18)24)21-26-20(29(27-21)17-4-2-1-3-5-17)13-25-16-9-6-14(7-10-16)22(30)28-31/h1-12,25,31H,13H2,(H,28,30)
InChIKeyQKJYJGVJYWMNTK-UHFFFAOYSA-N
MW454.32 g/mol
LogP4.97
Rot. Bonds6

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

4-[[5-(3,4-dichlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide (PubChem CID 164617878) has the molecular formula C22H17Cl2N5O2 and a molecular weight of 454.32 g/mol. Its IUPAC name is 4-[[5-(3,4-dichlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[5-(3,4-dichlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide
PubChem CID164617878
Molecular FormulaC22H17Cl2N5O2
Molecular Weight454.32 g/mol
Exact Mass453.08
IUPAC Name4-[[5-(3,4-dichlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(NCc2nc(-c3ccc(Cl)c(Cl)c3)nn2-c2ccccc2)cc1
InChIInChI=1S/C22H17Cl2N5O2/c23-18-11-8-15(12-19(18)24)21-26-20(29(27-21)17-4-2-1-3-5-17)13-25-16-9-6-14(7-10-16)22(30)28-31/h1-12,25,31H,13H2,(H,28,30)
InChIKeyQKJYJGVJYWMNTK-UHFFFAOYSA-N
XLogP4.97
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 54.97
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-[[5-(3,4-dichlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide?
The IUPAC name of 4-[[5-(3,4-dichlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide (CID 164617878) is 4-[[5-(3,4-dichlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[5-(3,4-dichlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide?
The canonical SMILES for 4-[[5-(3,4-dichlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide is O=C(NO)c1ccc(NCc2nc(-c3ccc(Cl)c(Cl)c3)nn2-c2ccccc2)cc1.
What is the InChIKey of 4-[[5-(3,4-dichlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide?
The InChIKey is QKJYJGVJYWMNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N5O2/c23-18-11-8-15(12-19(18)24)21-26-20(29(27-21)17-4-2-1-3-5-17)13-25-16-9-6-14(7-10-16)22(30)28-31/h1-12,25,31H,13H2,(H,28,30).
What are the key properties of 4-[[5-(3,4-dichlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide?
4-[[5-(3,4-dichlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide has a molecular weight of 454.32 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,4-dichlorophenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]-N-hydroxybenzamide is sourced from PubChem (CID 164617878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).