4-bromo-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide

C17H15BrN6O2S — CID 1136156

IUPAC4-bromo-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCn1c(SCC(=O)NNC(=O)c2ccc(Br)cc2)nnc1-c1cccnc1
InChIInChI=1S/C17H15BrN6O2S/c1-24-15(12-3-2-8-19-9-12)21-23-17(24)27-10-14(25)20-22-16(26)11-4-6-13(18)7-5-11/h2-9H,10H2,1H3,(H,20,25)(H,22,26)
InChIKeyRRZPQZLGFWGHMY-UHFFFAOYSA-N
MW447.32 g/mol
LogP2.19
Rot. Bonds5

About 4-bromo-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide

4-bromo-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (PubChem CID 1136156) has the molecular formula C17H15BrN6O2S and a molecular weight of 447.32 g/mol. Its IUPAC name is 4-bromo-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
PubChem CID1136156
Molecular FormulaC17H15BrN6O2S
Molecular Weight447.32 g/mol
Exact Mass446.02
IUPAC Name4-bromo-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCn1c(SCC(=O)NNC(=O)c2ccc(Br)cc2)nnc1-c1cccnc1
InChIInChI=1S/C17H15BrN6O2S/c1-24-15(12-3-2-8-19-9-12)21-23-17(24)27-10-14(25)20-22-16(26)11-4-6-13(18)7-5-11/h2-9H,10H2,1H3,(H,20,25)(H,22,26)
InChIKeyRRZPQZLGFWGHMY-UHFFFAOYSA-N
XLogP2.19
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-bromo-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide with MolForge

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Related Compounds

4-methyl-N'-[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 1132990
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 6884109
1-Phenyl-2-(5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 648322
N'-[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 1455166
2-({[4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-4-quinazolinol
CID 135448817
2-{[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 2133315
2-[(4-ethyl-5-pyridin-3-yl-4H-1,2,4-triazol-3-yl)thio]-1-phenylethanone
CID 2139589
2-(4-methyl-5-(4-pyridyl)(1,2,4-triazol-3-ylthio))-N-[(4-methylphenyl)carbonyl amino]acetamide
CID 1142960
Benzoic acid N'-[2-(4-ethyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 1143260
2-(4-ethyl-5-(4-pyridyl)(1,2,4-triazol-3-ylthio))-N-(2-phenylacetylamino)aceta mide
CID 1143263
4-[(4-Methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one
CID 2120163
2-({[4-ethyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-4-quinazolinol
CID 135423623

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 4-bromo-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (CID 1136156) is 4-bromo-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 4-bromo-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 4-bromo-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is Cn1c(SCC(=O)NNC(=O)c2ccc(Br)cc2)nnc1-c1cccnc1.
What is the InChIKey of 4-bromo-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The InChIKey is RRZPQZLGFWGHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN6O2S/c1-24-15(12-3-2-8-19-9-12)21-23-17(24)27-10-14(25)20-22-16(26)11-4-6-13(18)7-5-11/h2-9H,10H2,1H3,(H,20,25)(H,22,26).
What are the key properties of 4-bromo-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
4-bromo-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide has a molecular weight of 447.32 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 1136156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).