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

C18H16N4O2S — CID 135357477

IUPAC4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(Sc2nc(C3CC3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H16N4O2S/c23-17(21-24)13-8-10-15(11-9-13)25-18-19-16(12-6-7-12)22(20-18)14-4-2-1-3-5-14/h1-5,8-12,24H,6-7H2,(H,21,23)
InChIKeyHICJDENTMITIIH-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.41
Rot. Bonds5

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

4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide (PubChem CID 135357477) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide
PubChem CID135357477
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(Sc2nc(C3CC3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C18H16N4O2S/c23-17(21-24)13-8-10-15(11-9-13)25-18-19-16(12-6-7-12)22(20-18)14-4-2-1-3-5-14/h1-5,8-12,24H,6-7H2,(H,21,23)
InChIKeyHICJDENTMITIIH-UHFFFAOYSA-N
XLogP3.41
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide?
The IUPAC name of 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide (CID 135357477) is 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide is O=C(NO)c1ccc(Sc2nc(C3CC3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide?
The InChIKey is HICJDENTMITIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c23-17(21-24)13-8-10-15(11-9-13)25-18-19-16(12-6-7-12)22(20-18)14-4-2-1-3-5-14/h1-5,8-12,24H,6-7H2,(H,21,23).
What are the key properties of 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide?
4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide has a molecular weight of 352.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide is sourced from PubChem (CID 135357477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).