2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(3-bromophenyl)methylsulfanyl]phenyl]acetamide

C17H18BrN7OS2 — CID 17344875

IUPAC2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(3-bromophenyl)methylsulfanyl]phenyl]acetamide
SMILESNNc1nnc(SCC(=O)Nc2ccccc2SCc2cccc(Br)c2)n1N
InChIInChI=1S/C17H18BrN7OS2/c18-12-5-3-4-11(8-12)9-27-14-7-2-1-6-13(14)21-15(26)10-28-17-24-23-16(22-19)25(17)20/h1-8H,9-10,19-20H2,(H,21,26)(H,22,23)
InChIKeyWBKNFTVPKPVKQH-UHFFFAOYSA-N
MW480.42 g/mol
LogP3.06
Rot. Bonds8

About 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(3-bromophenyl)methylsulfanyl]phenyl]acetamide

2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(3-bromophenyl)methylsulfanyl]phenyl]acetamide (PubChem CID 17344875) has the molecular formula C17H18BrN7OS2 and a molecular weight of 480.42 g/mol. Its IUPAC name is 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(3-bromophenyl)methylsulfanyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(3-bromophenyl)methylsulfanyl]phenyl]acetamide
PubChem CID17344875
Molecular FormulaC17H18BrN7OS2
Molecular Weight480.42 g/mol
Exact Mass479.02
IUPAC Name2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(3-bromophenyl)methylsulfanyl]phenyl]acetamide
SMILESNNc1nnc(SCC(=O)Nc2ccccc2SCc2cccc(Br)c2)n1N
InChIInChI=1S/C17H18BrN7OS2/c18-12-5-3-4-11(8-12)9-27-14-7-2-1-6-13(14)21-15(26)10-28-17-24-23-16(22-19)25(17)20/h1-8H,9-10,19-20H2,(H,21,26)(H,22,23)
InChIKeyWBKNFTVPKPVKQH-UHFFFAOYSA-N
XLogP3.06
TPSA123.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-bromophenyl)methylsulfanyl]phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17136375
2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 17075841
2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17077241
3-hydrazinyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 17344814
2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 17344905
2-[[4-amino-5-[(2E)-2-(1-naphthalen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17076451
2-[[4-amino-5-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17049943
2-[[4-amino-5-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17049706
2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 17076150
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-methylphenyl)acetamide
CID 126102010
2-[[4-amino-5-[(2E)-2-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 17075910
2-[[4-amino-5-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17048602

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(3-bromophenyl)methylsulfanyl]phenyl]acetamide?
The IUPAC name of 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(3-bromophenyl)methylsulfanyl]phenyl]acetamide (CID 17344875) is 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(3-bromophenyl)methylsulfanyl]phenyl]acetamide.
What is the SMILES notation for 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(3-bromophenyl)methylsulfanyl]phenyl]acetamide?
The canonical SMILES for 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(3-bromophenyl)methylsulfanyl]phenyl]acetamide is NNc1nnc(SCC(=O)Nc2ccccc2SCc2cccc(Br)c2)n1N.
What is the InChIKey of 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(3-bromophenyl)methylsulfanyl]phenyl]acetamide?
The InChIKey is WBKNFTVPKPVKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN7OS2/c18-12-5-3-4-11(8-12)9-27-14-7-2-1-6-13(14)21-15(26)10-28-17-24-23-16(22-19)25(17)20/h1-8H,9-10,19-20H2,(H,21,26)(H,22,23).
What are the key properties of 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(3-bromophenyl)methylsulfanyl]phenyl]acetamide?
2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(3-bromophenyl)methylsulfanyl]phenyl]acetamide has a molecular weight of 480.42 g/mol, XLogP of 3.06, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(3-bromophenyl)methylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 17344875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).