4-[[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-N-hydroxybenzamide

C16H13ClN4O2 — CID 171342886

IUPAC4-[[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(Cn2cnc(-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C16H13ClN4O2/c17-14-3-1-2-13(8-14)15-18-10-21(19-15)9-11-4-6-12(7-5-11)16(22)20-23/h1-8,10,23H,9H2,(H,20,22)
InChIKeyVAEHZTNXCNZLED-UHFFFAOYSA-N
MW328.76 g/mol
LogP2.77
Rot. Bonds4

About 4-[[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-N-hydroxybenzamide

4-[[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 171342886) has the molecular formula C16H13ClN4O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is 4-[[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-N-hydroxybenzamide
PubChem CID171342886
Molecular FormulaC16H13ClN4O2
Molecular Weight328.76 g/mol
Exact Mass328.07
IUPAC Name4-[[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(Cn2cnc(-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C16H13ClN4O2/c17-14-3-1-2-13(8-14)15-18-10-21(19-15)9-11-4-6-12(7-5-11)16(22)20-23/h1-8,10,23H,9H2,(H,20,22)
InChIKeyVAEHZTNXCNZLED-UHFFFAOYSA-N
XLogP2.77
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-N-hydroxybenzamide (CID 171342886) is 4-[[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-N-hydroxybenzamide is O=C(NO)c1ccc(Cn2cnc(-c3cccc(Cl)c3)n2)cc1.
What is the InChIKey of 4-[[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-N-hydroxybenzamide?
The InChIKey is VAEHZTNXCNZLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2/c17-14-3-1-2-13(8-14)15-18-10-21(19-15)9-11-4-6-12(7-5-11)16(22)20-23/h1-8,10,23H,9H2,(H,20,22).
What are the key properties of 4-[[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-N-hydroxybenzamide?
4-[[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 328.76 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 171342886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).