N-hydroxy-4-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

C21H17N5O2S — CID 164609075

IUPACN-hydroxy-4-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESO=C(NO)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H17N5O2S/c27-20(25-28)17-8-6-15(7-9-17)14-29-21-24-23-19(16-10-12-22-13-11-16)26(21)18-4-2-1-3-5-18/h1-13,28H,14H2,(H,25,27)
InChIKeyBOPVWFFDSBZXNO-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.74
Rot. Bonds6

About N-hydroxy-4-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

N-hydroxy-4-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 164609075) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is N-hydroxy-4-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-hydroxy-4-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID164609075
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC NameN-hydroxy-4-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESO=C(NO)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1
InChIInChI=1S/C21H17N5O2S/c27-20(25-28)17-8-6-15(7-9-17)14-29-21-24-23-19(16-10-12-22-13-11-16)26(21)18-4-2-1-3-5-18/h1-13,28H,14H2,(H,25,27)
InChIKeyBOPVWFFDSBZXNO-UHFFFAOYSA-N
XLogP3.74
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.74
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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Related Compounds

2-(4-Methyl-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 938135
4-methyl-N'-[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 1132990
N-(4-acetylphenyl)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16314045
1-Phenyl-2-(5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 648322
1-(4-ethylphenyl)-2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 715374
2-Fluoro-N-{4-[2-(4-methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-phenyl}-benzamide
CID 1439383
N'-[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 1455166
2-[[4-(2-Methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2999716
2-(4-Phenyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-propionamide
CID 3137374
4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hydroxybenzamide
CID 135357826
2-({[4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-4-quinazolinol
CID 135448817
2-({[4-cyclohexyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-4-quinazolinol
CID 135476861

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-hydroxy-4-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 164609075) is N-hydroxy-4-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-hydroxy-4-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-hydroxy-4-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is O=C(NO)c1ccc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1.
What is the InChIKey of N-hydroxy-4-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is BOPVWFFDSBZXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c27-20(25-28)17-8-6-15(7-9-17)14-29-21-24-23-19(16-10-12-22-13-11-16)26(21)18-4-2-1-3-5-18/h1-13,28H,14H2,(H,25,27).
What are the key properties of N-hydroxy-4-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
N-hydroxy-4-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 403.47 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 164609075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).