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

C23H21N5O4 — CID 164612997

IUPACN-hydroxy-4-[[5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]benzamide
SMILESCOc1ccc(-n2nc(-c3ccc(O)cc3)nc2CNc2ccc(C(=O)NO)cc2)cc1
InChIInChI=1S/C23H21N5O4/c1-32-20-12-8-18(9-13-20)28-21(25-22(26-28)15-4-10-19(29)11-5-15)14-24-17-6-2-16(3-7-17)23(30)27-31/h2-13,24,29,31H,14H2,1H3,(H,27,30)
InChIKeyBAUYICSIOBYCIO-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.38
Rot. Bonds7

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

N-hydroxy-4-[[5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]benzamide (PubChem CID 164612997) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is N-hydroxy-4-[[5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[[5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]benzamide
PubChem CID164612997
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC NameN-hydroxy-4-[[5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]benzamide
SMILESCOc1ccc(-n2nc(-c3ccc(O)cc3)nc2CNc2ccc(C(=O)NO)cc2)cc1
InChIInChI=1S/C23H21N5O4/c1-32-20-12-8-18(9-13-20)28-21(25-22(26-28)15-4-10-19(29)11-5-15)14-24-17-6-2-16(3-7-17)23(30)27-31/h2-13,24,29,31H,14H2,1H3,(H,27,30)
InChIKeyBAUYICSIOBYCIO-UHFFFAOYSA-N
XLogP3.38
TPSA121.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.38
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]benzamide?
The IUPAC name of N-hydroxy-4-[[5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]benzamide (CID 164612997) is N-hydroxy-4-[[5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]benzamide.
What is the SMILES notation for N-hydroxy-4-[[5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]benzamide?
The canonical SMILES for N-hydroxy-4-[[5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]benzamide is COc1ccc(-n2nc(-c3ccc(O)cc3)nc2CNc2ccc(C(=O)NO)cc2)cc1.
What is the InChIKey of N-hydroxy-4-[[5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]benzamide?
The InChIKey is BAUYICSIOBYCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-32-20-12-8-18(9-13-20)28-21(25-22(26-28)15-4-10-19(29)11-5-15)14-24-17-6-2-16(3-7-17)23(30)27-31/h2-13,24,29,31H,14H2,1H3,(H,27,30).
What are the key properties of N-hydroxy-4-[[5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]benzamide?
N-hydroxy-4-[[5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]benzamide has a molecular weight of 431.45 g/mol, XLogP of 3.38, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[5-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methylamino]benzamide is sourced from PubChem (CID 164612997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).