N-hydroxy-4-[[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide

C23H21N5O3 — CID 164622695

IUPACN-hydroxy-4-[[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide
SMILESCOc1ccc(-c2nc(CNc3ccc(C(=O)NO)cc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H21N5O3/c1-31-20-13-9-16(10-14-20)22-25-21(28(26-22)19-5-3-2-4-6-19)15-24-18-11-7-17(8-12-18)23(29)27-30/h2-14,24,30H,15H2,1H3,(H,27,29)
InChIKeyPTAPHTPWYBPKRT-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.67
Rot. Bonds7

About N-hydroxy-4-[[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide

N-hydroxy-4-[[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide (PubChem CID 164622695) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is N-hydroxy-4-[[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide
PubChem CID164622695
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC NameN-hydroxy-4-[[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide
SMILESCOc1ccc(-c2nc(CNc3ccc(C(=O)NO)cc3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H21N5O3/c1-31-20-13-9-16(10-14-20)22-25-21(28(26-22)19-5-3-2-4-6-19)15-24-18-11-7-17(8-12-18)23(29)27-30/h2-14,24,30H,15H2,1H3,(H,27,29)
InChIKeyPTAPHTPWYBPKRT-UHFFFAOYSA-N
XLogP3.67
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-hydroxy-4-[[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide?
The IUPAC name of N-hydroxy-4-[[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide (CID 164622695) is N-hydroxy-4-[[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide.
What is the SMILES notation for N-hydroxy-4-[[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide?
The canonical SMILES for N-hydroxy-4-[[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide is COc1ccc(-c2nc(CNc3ccc(C(=O)NO)cc3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of N-hydroxy-4-[[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide?
The InChIKey is PTAPHTPWYBPKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-31-20-13-9-16(10-14-20)22-25-21(28(26-22)19-5-3-2-4-6-19)15-24-18-11-7-17(8-12-18)23(29)27-30/h2-14,24,30H,15H2,1H3,(H,27,29).
What are the key properties of N-hydroxy-4-[[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide?
N-hydroxy-4-[[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide has a molecular weight of 415.45 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]methylamino]benzamide is sourced from PubChem (CID 164622695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).