N-(2-acetamidophenyl)-2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H19N7O2S2 — CID 17388428

IUPACN-(2-acetamidophenyl)-2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1ccccc1NC(=O)CSc1n[nH]c(N/N=C(\C)c2cccs2)n1
InChIInChI=1S/C18H19N7O2S2/c1-11(15-8-5-9-28-15)22-23-17-21-18(25-24-17)29-10-16(27)20-14-7-4-3-6-13(14)19-12(2)26/h3-9H,10H2,1-2H3,(H,19,26)(H,20,27)(H2,21,23,24,25)/b22-11+
InChIKeyAHDFOTGLTPVVLZ-SSDVNMTOSA-N
MW429.53 g/mol
LogP3.39
Rot. Bonds8

About N-(2-acetamidophenyl)-2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-acetamidophenyl)-2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17388428) has the molecular formula C18H19N7O2S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is N-(2-acetamidophenyl)-2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-acetamidophenyl)-2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17388428
Molecular FormulaC18H19N7O2S2
Molecular Weight429.53 g/mol
Exact Mass429.10
IUPAC NameN-(2-acetamidophenyl)-2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1ccccc1NC(=O)CSc1n[nH]c(N/N=C(\C)c2cccs2)n1
InChIInChI=1S/C18H19N7O2S2/c1-11(15-8-5-9-28-15)22-23-17-21-18(25-24-17)29-10-16(27)20-14-7-4-3-6-13(14)19-12(2)26/h3-9H,10H2,1-2H3,(H,19,26)(H,20,27)(H2,21,23,24,25)/b22-11+
InChIKeyAHDFOTGLTPVVLZ-SSDVNMTOSA-N
XLogP3.39
TPSA124.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-phenylethyl)-2-[[5-[(2Z)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28693600
benzyl 2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17369513
N-(1,3-benzothiazol-2-yl)-2-[[5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28691518
N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7913544
2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4274700
2-[[5-[(2Z)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 28693658
N-naphthalen-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3998683
2-[[4-amino-5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
CID 17076762
N-cyclopentyl-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7913367
N-(3-acetamidophenyl)-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7826151
2-[[5-(2-cyclohexylidenehydrazinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 4772504
N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[[5-[(2E)-2-(1-pyridin-3-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28964128

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidophenyl)-2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-acetamidophenyl)-2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17388428) is N-(2-acetamidophenyl)-2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-acetamidophenyl)-2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-acetamidophenyl)-2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)Nc1ccccc1NC(=O)CSc1n[nH]c(N/N=C(\C)c2cccs2)n1.
What is the InChIKey of N-(2-acetamidophenyl)-2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is AHDFOTGLTPVVLZ-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H19N7O2S2/c1-11(15-8-5-9-28-15)22-23-17-21-18(25-24-17)29-10-16(27)20-14-7-4-3-6-13(14)19-12(2)26/h3-9H,10H2,1-2H3,(H,19,26)(H,20,27)(H2,21,23,24,25)/b22-11+.
What are the key properties of N-(2-acetamidophenyl)-2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-acetamidophenyl)-2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 429.53 g/mol, XLogP of 3.39, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidophenyl)-2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17388428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).