4-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide

C15H11FN4O2S — CID 135357480

IUPAC4-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(Sc2n[nH]c(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C15H11FN4O2S/c16-11-5-1-9(2-6-11)13-17-15(19-18-13)23-12-7-3-10(4-8-12)14(21)20-22/h1-8,22H,(H,20,21)(H,17,18,19)
InChIKeyNXKUCAYUQKFPGR-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.88
Rot. Bonds4

About 4-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide

4-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide (PubChem CID 135357480) has the molecular formula C15H11FN4O2S and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide
PubChem CID135357480
Molecular FormulaC15H11FN4O2S
Molecular Weight330.34 g/mol
Exact Mass330.06
IUPAC Name4-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(Sc2n[nH]c(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C15H11FN4O2S/c16-11-5-1-9(2-6-11)13-17-15(19-18-13)23-12-7-3-10(4-8-12)14(21)20-22/h1-8,22H,(H,20,21)(H,17,18,19)
InChIKeyNXKUCAYUQKFPGR-UHFFFAOYSA-N
XLogP2.88
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.88
H-Bond Donors ≤ 53
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-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide (CID 135357480) is 4-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide is O=C(NO)c1ccc(Sc2n[nH]c(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide?
The InChIKey is NXKUCAYUQKFPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O2S/c16-11-5-1-9(2-6-11)13-17-15(19-18-13)23-12-7-3-10(4-8-12)14(21)20-22/h1-8,22H,(H,20,21)(H,17,18,19).
What are the key properties of 4-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide?
4-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide has a molecular weight of 330.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide is sourced from PubChem (CID 135357480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).