N-(4-bromo-2-methylphenyl)-2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H21BrN6O2S — CID 28701394

IUPACN-(4-bromo-2-methylphenyl)-2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(/C=N\Nc2nc(SCC(=O)Nc3ccc(Br)cc3C)n[nH]2)cc1
InChIInChI=1S/C20H21BrN6O2S/c1-3-29-16-7-4-14(5-8-16)11-22-25-19-24-20(27-26-19)30-12-18(28)23-17-9-6-15(21)10-13(17)2/h4-11H,3,12H2,1-2H3,(H,23,28)(H2,24,25,26,27)/b22-11-
InChIKeyZNVXYIOYYRGYOI-JJFYIABZSA-N
MW489.40 g/mol
LogP4.45
Rot. Bonds9

About N-(4-bromo-2-methylphenyl)-2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromo-2-methylphenyl)-2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 28701394) has the molecular formula C20H21BrN6O2S and a molecular weight of 489.40 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID28701394
Molecular FormulaC20H21BrN6O2S
Molecular Weight489.40 g/mol
Exact Mass488.06
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCOc1ccc(/C=N\Nc2nc(SCC(=O)Nc3ccc(Br)cc3C)n[nH]2)cc1
InChIInChI=1S/C20H21BrN6O2S/c1-3-29-16-7-4-14(5-8-16)11-22-25-19-24-20(27-26-19)30-12-18(28)23-17-9-6-15(21)10-13(17)2/h4-11H,3,12H2,1-2H3,(H,23,28)(H2,24,25,26,27)/b22-11-
InChIKeyZNVXYIOYYRGYOI-JJFYIABZSA-N
XLogP4.45
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 54.45
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'}

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Related Compounds

ethyl 4-cyano-5-[[2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 28701389
2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-methylphenyl)acetamide
CID 7925823
N-(4-bromo-2-methylphenyl)-2-(4-ethoxyphenoxy)acetamide
CID 7613552
N-(3,4-dimethoxyphenyl)-2-[[5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135995506
N-(4-bromo-2-methylphenyl)-3-(4-ethoxyanilino)propanamide
CID 109039955
N-(3-acetamidophenyl)-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7826151
2-(2,4-dibromoanilino)-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 46502238
3-cyclohexylsulfanyl-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
CID 28701384
N-(2,5-dimethylphenyl)-2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7926577
2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 28873311
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 26712863
4-[(Z)-[[3-(2-methylpropylsulfanyl)-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol
CID 135958666

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 28701394) is N-(4-bromo-2-methylphenyl)-2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(/C=N\Nc2nc(SCC(=O)Nc3ccc(Br)cc3C)n[nH]2)cc1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is ZNVXYIOYYRGYOI-JJFYIABZSA-N. The full InChI is InChI=1S/C20H21BrN6O2S/c1-3-29-16-7-4-14(5-8-16)11-22-25-19-24-20(27-26-19)30-12-18(28)23-17-9-6-15(21)10-13(17)2/h4-11H,3,12H2,1-2H3,(H,23,28)(H2,24,25,26,27)/b22-11-.
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-2-methylphenyl)-2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 489.40 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[[5-[(2Z)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 28701394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).