N'-[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C21H21N5O4S — CID 55505561

IUPACN'-[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCc1ccc(-n2cnnc2SCC(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1C
InChIInChI=1S/C21H21N5O4S/c1-13-3-5-16(9-14(13)2)26-12-22-25-21(26)31-11-19(27)23-24-20(28)15-4-6-17-18(10-15)30-8-7-29-17/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyYFDRQXKVHGRYFL-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.21
Rot. Bonds5

About N'-[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 55505561) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is N'-[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID55505561
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC NameN'-[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCc1ccc(-n2cnnc2SCC(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1C
InChIInChI=1S/C21H21N5O4S/c1-13-3-5-16(9-14(13)2)26-12-22-25-21(26)31-11-19(27)23-24-20(28)15-4-6-17-18(10-15)30-8-7-29-17/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyYFDRQXKVHGRYFL-UHFFFAOYSA-N
XLogP2.21
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N'-[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide 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

4-chloro-N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 18284797
N'-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55333330
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 32938134
3-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-methylbenzamide
CID 51326113
N-cyclopentyl-4-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 55820017
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 112808457
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(5-methylfuran-2-yl)ethyl]acetamide
CID 51327364
(3S)-N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 32836414
N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 24664024
N-(3-acetamido-4-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55746745
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-2-methylphenyl)acetamide
CID 41479325
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573026

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 55505561) is N'-[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is Cc1ccc(-n2cnnc2SCC(=O)NNC(=O)c2ccc3c(c2)OCCO3)cc1C.
What is the InChIKey of N'-[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is YFDRQXKVHGRYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-13-3-5-16(9-14(13)2)26-12-22-25-21(26)31-11-19(27)23-24-20(28)15-4-6-17-18(10-15)30-8-7-29-17/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of N'-[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 439.50 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 55505561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).