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

C21H18N4O3S — CID 135358405

IUPACN-hydroxy-4-[[2-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccccc1-n1nc(-c2cccs2)nc1Cc1ccc(C(=O)NO)cc1
InChIInChI=1S/C21H18N4O3S/c1-28-17-6-3-2-5-16(17)25-19(22-20(23-25)18-7-4-12-29-18)13-14-8-10-15(11-9-14)21(26)24-27/h2-12,27H,13H2,1H3,(H,24,26)
InChIKeyQFHKETNYWNTIJR-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.71
Rot. Bonds6

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

N-hydroxy-4-[[2-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 135358405) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-hydroxy-4-[[2-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[[2-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID135358405
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC NameN-hydroxy-4-[[2-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccccc1-n1nc(-c2cccs2)nc1Cc1ccc(C(=O)NO)cc1
InChIInChI=1S/C21H18N4O3S/c1-28-17-6-3-2-5-16(17)25-19(22-20(23-25)18-7-4-12-29-18)13-14-8-10-15(11-9-14)21(26)24-27/h2-12,27H,13H2,1H3,(H,24,26)
InChIKeyQFHKETNYWNTIJR-UHFFFAOYSA-N
XLogP3.71
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.71
H-Bond Donors ≤ 52
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-[[2-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of N-hydroxy-4-[[2-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methyl]benzamide (CID 135358405) is N-hydroxy-4-[[2-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for N-hydroxy-4-[[2-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for N-hydroxy-4-[[2-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccccc1-n1nc(-c2cccs2)nc1Cc1ccc(C(=O)NO)cc1.
What is the InChIKey of N-hydroxy-4-[[2-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is QFHKETNYWNTIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-28-17-6-3-2-5-16(17)25-19(22-20(23-25)18-7-4-12-29-18)13-14-8-10-15(11-9-14)21(26)24-27/h2-12,27H,13H2,1H3,(H,24,26).
What are the key properties of N-hydroxy-4-[[2-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methyl]benzamide?
N-hydroxy-4-[[2-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 406.47 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[2-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 135358405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).