N'-acetyl-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide

C20H21N5O2S — CID 8870588

IUPACN'-acetyl-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESCC(=O)NNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C20H21N5O2S/c1-13-9-10-17(11-14(13)2)25-19(16-7-5-4-6-8-16)23-24-20(25)28-12-18(27)22-21-15(3)26/h4-11H,12H2,1-3H3,(H,21,26)(H,22,27)
InChIKeyOVJQTTYOBUURRR-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.81
Rot. Bonds5

About N'-acetyl-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide

N'-acetyl-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (PubChem CID 8870588) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N'-acetyl-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.

Molecular Properties

Compound NameN'-acetyl-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
PubChem CID8870588
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN'-acetyl-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESCC(=O)NNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C20H21N5O2S/c1-13-9-10-17(11-14(13)2)25-19(16-7-5-4-6-8-16)23-24-20(25)28-12-18(27)22-21-15(3)26/h4-11H,12H2,1-3H3,(H,21,26)(H,22,27)
InChIKeyOVJQTTYOBUURRR-UHFFFAOYSA-N
XLogP2.81
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-acetyl-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide 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

N-(3,5-dimethylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126101570
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 16531831
N-(5-chloro-2-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2193505
N-(2-bromo-4-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126105214
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41167325
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 4060216
3-amino-2-[2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]but-2-enenitrile
CID 5008612
N'-acetyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7625313
2-[[5-(4-chlorophenyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 126096797
N-(4-acetamidophenyl)-2-[[4-(3,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35395797
ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 2517582
N-(3-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126113453

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The IUPAC name of N'-acetyl-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (CID 8870588) is N'-acetyl-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.
What is the SMILES notation for N'-acetyl-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The canonical SMILES for N'-acetyl-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is CC(=O)NNC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)c(C)c1.
What is the InChIKey of N'-acetyl-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The InChIKey is OVJQTTYOBUURRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-13-9-10-17(11-14(13)2)25-19(16-7-5-4-6-8-16)23-24-20(25)28-12-18(27)22-21-15(3)26/h4-11H,12H2,1-3H3,(H,21,26)(H,22,27).
What are the key properties of N'-acetyl-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
N'-acetyl-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide has a molecular weight of 395.49 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is sourced from PubChem (CID 8870588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).