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

C12H15N7O2S — CID 17344870

IUPACN-(4-acetylphenyl)-2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc(NN)n2N)cc1
InChIInChI=1S/C12H15N7O2S/c1-7(20)8-2-4-9(5-3-8)15-10(21)6-22-12-18-17-11(16-13)19(12)14/h2-5H,6,13-14H2,1H3,(H,15,21)(H,16,17)
InChIKeyARXKOFBGWTZMKR-UHFFFAOYSA-N
MW321.37 g/mol
LogP0.21
Rot. Bonds6

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

N-(4-acetylphenyl)-2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 17344870) has the molecular formula C12H15N7O2S and a molecular weight of 321.37 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID17344870
Molecular FormulaC12H15N7O2S
Molecular Weight321.37 g/mol
Exact Mass321.10
IUPAC NameN-(4-acetylphenyl)-2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc(NN)n2N)cc1
InChIInChI=1S/C12H15N7O2S/c1-7(20)8-2-4-9(5-3-8)15-10(21)6-22-12-18-17-11(16-13)19(12)14/h2-5H,6,13-14H2,1H3,(H,15,21)(H,16,17)
InChIKeyARXKOFBGWTZMKR-UHFFFAOYSA-N
XLogP0.21
TPSA140.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 50.21
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-(4-acetylphenyl)-2-[[4-amino-5-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17049703
N-(4-acetylphenyl)-2-[[4-amino-5-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17049229
N-(4-acetylphenyl)-2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7590628
N-(4-acetylphenyl)-2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2388243
N-(4-acetylphenyl)-2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17077001
4-[[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 126176124
2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 17344905
N-(4-acetylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140956
2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 17074879
2-[[4-amino-5-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide
CID 17076356
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-tert-butylphenyl)acetamide
CID 7876448
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 39757920

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 17344870) is N-(4-acetylphenyl)-2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(=O)c1ccc(NC(=O)CSc2nnc(NN)n2N)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is ARXKOFBGWTZMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7O2S/c1-7(20)8-2-4-9(5-3-8)15-10(21)6-22-12-18-17-11(16-13)19(12)14/h2-5H,6,13-14H2,1H3,(H,15,21)(H,16,17).
What are the key properties of N-(4-acetylphenyl)-2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 321.37 g/mol, XLogP of 0.21, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 17344870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).