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

C21H16N4O2S — CID 135357826

IUPAC4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(Sc2nnc(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H16N4O2S/c26-20(24-27)16-11-13-18(14-12-16)28-21-23-22-19(15-7-3-1-4-8-15)25(21)17-9-5-2-6-10-17/h1-14,27H,(H,24,26)
InChIKeyCDUYFJPDIWPQPP-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.20
Rot. Bonds5

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

4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide (PubChem CID 135357826) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide
PubChem CID135357826
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC Name4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(Sc2nnc(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H16N4O2S/c26-20(24-27)16-11-13-18(14-12-16)28-21-23-22-19(15-7-3-1-4-8-15)25(21)17-9-5-2-6-10-17/h1-14,27H,(H,24,26)
InChIKeyCDUYFJPDIWPQPP-UHFFFAOYSA-N
XLogP4.20
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.20
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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Related Compounds

4-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide
CID 135357477
4-{[(4-allyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-N-phenylbenzamide
CID 1266826
2-{[5-(4-fluorophenyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 1515869
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1H-quinazolin-4-one
CID 135464073
2-[(4,5-Diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1304558
2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
CID 15991528
N-(4-{[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}phenyl)acetamide
CID 15944385
N-hydroxy-4-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 164609075
2-[(5-{[(4-Methylphenyl)sulfanyl]methyl}-4-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]-1-phenylethanone
CID 5240167
2-((4,5-Diphenyl-4H-1,2,4-triazol-3-YL)thio)-1-phenylethanone
CID 980790
N-[3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]-2-fluorobenzamide
CID 1018319
N-[3-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-4-methylbenzamide
CID 1027199

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide?
The IUPAC name of 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide (CID 135357826) is 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide is O=C(NO)c1ccc(Sc2nnc(-c3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide?
The InChIKey is CDUYFJPDIWPQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S/c26-20(24-27)16-11-13-18(14-12-16)28-21-23-22-19(15-7-3-1-4-8-15)25(21)17-9-5-2-6-10-17/h1-14,27H,(H,24,26).
What are the key properties of 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide?
4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide has a molecular weight of 388.45 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide is sourced from PubChem (CID 135357826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).