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

C18H20N6OS2 — CID 28693600

IUPACN-(2-phenylethyl)-2-[[5-[(2Z)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC/C(=N/Nc1nc(SCC(=O)NCCc2ccccc2)n[nH]1)c1cccs1
InChIInChI=1S/C18H20N6OS2/c1-13(15-8-5-11-26-15)21-22-17-20-18(24-23-17)27-12-16(25)19-10-9-14-6-3-2-4-7-14/h2-8,11H,9-10,12H2,1H3,(H,19,25)(H2,20,22,23,24)/b21-13-
InChIKeyNPUPYWZPQCYGHA-BKUYFWCQSA-N
MW400.53 g/mol
LogP3.15
Rot. Bonds9

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

N-(2-phenylethyl)-2-[[5-[(2Z)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 28693600) has the molecular formula C18H20N6OS2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-(2-phenylethyl)-2-[[5-[(2Z)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-2-[[5-[(2Z)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID28693600
Molecular FormulaC18H20N6OS2
Molecular Weight400.53 g/mol
Exact Mass400.11
IUPAC NameN-(2-phenylethyl)-2-[[5-[(2Z)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC/C(=N/Nc1nc(SCC(=O)NCCc2ccccc2)n[nH]1)c1cccs1
InChIInChI=1S/C18H20N6OS2/c1-13(15-8-5-11-26-15)21-22-17-20-18(24-23-17)27-12-16(25)19-10-9-14-6-3-2-4-7-14/h2-8,11H,9-10,12H2,1H3,(H,19,25)(H2,20,22,23,24)/b21-13-
InChIKeyNPUPYWZPQCYGHA-BKUYFWCQSA-N
XLogP3.15
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-phenylethyl)-2-[[5-[(2Z)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17369513
N-(2-acetamidophenyl)-2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17388428
2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 7894062
N-(2-phenylethyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3299041
N-(1,3-benzothiazol-2-yl)-2-[[5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28691518
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutyl)acetamide
CID 35814934
N-benzyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3901344
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 7604132
N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7946738
N-[2-(4-methoxyphenyl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667335
N-(2-phenylethyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 846435
2-phenyl-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide
CID 6116253

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-2-[[5-[(2Z)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-phenylethyl)-2-[[5-[(2Z)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 28693600) is N-(2-phenylethyl)-2-[[5-[(2Z)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-phenylethyl)-2-[[5-[(2Z)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-phenylethyl)-2-[[5-[(2Z)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is C/C(=N/Nc1nc(SCC(=O)NCCc2ccccc2)n[nH]1)c1cccs1.
What is the InChIKey of N-(2-phenylethyl)-2-[[5-[(2Z)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is NPUPYWZPQCYGHA-BKUYFWCQSA-N. The full InChI is InChI=1S/C18H20N6OS2/c1-13(15-8-5-11-26-15)21-22-17-20-18(24-23-17)27-12-16(25)19-10-9-14-6-3-2-4-7-14/h2-8,11H,9-10,12H2,1H3,(H,19,25)(H2,20,22,23,24)/b21-13-.
What are the key properties of N-(2-phenylethyl)-2-[[5-[(2Z)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-phenylethyl)-2-[[5-[(2Z)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 400.53 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-2-[[5-[(2Z)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 28693600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).