2-[[5-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide

C20H22N6O4S — CID 135897511

IUPAC2-[[5-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2n[nH]c(N/N=C\c3cccc(OC)c3O)n2)cc1
InChIInChI=1S/C20H22N6O4S/c1-29-15-8-6-13(7-9-15)10-21-17(27)12-31-20-23-19(25-26-20)24-22-11-14-4-3-5-16(30-2)18(14)28/h3-9,11,28H,10,12H2,1-2H3,(H,21,27)(H2,23,24,25,26)/b22-11-
InChIKeyDMVUVOHCJUNNRY-JJFYIABZSA-N
MW442.50 g/mol
LogP2.38
Rot. Bonds10

About 2-[[5-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[[5-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 135897511) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-[[5-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID135897511
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name2-[[5-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2n[nH]c(N/N=C\c3cccc(OC)c3O)n2)cc1
InChIInChI=1S/C20H22N6O4S/c1-29-15-8-6-13(7-9-15)10-21-17(27)12-31-20-23-19(25-26-20)24-22-11-14-4-3-5-16(30-2)18(14)28/h3-9,11,28H,10,12H2,1-2H3,(H,21,27)(H2,23,24,25,26)/b22-11-
InChIKeyDMVUVOHCJUNNRY-JJFYIABZSA-N
XLogP2.38
TPSA133.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 7894062
N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7946738
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2339494
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28762149
2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 7830719
4-methoxy-2-[(E)-[[3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol
CID 135726712
N-(3,4-difluorophenyl)-2-[[5-[(2Z)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135900734
2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 135745444
N,N-diethyl-2-[[5-[(2E)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135556729
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135648904
N-(3,4-dimethoxyphenyl)-2-[[5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135995506
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-[(2E)-2-[1-(4-methylphenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28875219

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[5-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 135897511) is 2-[[5-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CSc2n[nH]c(N/N=C\c3cccc(OC)c3O)n2)cc1.
What is the InChIKey of 2-[[5-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is DMVUVOHCJUNNRY-JJFYIABZSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-29-15-8-6-13(7-9-15)10-21-17(27)12-31-20-23-19(25-26-20)24-22-11-14-4-3-5-16(30-2)18(14)28/h3-9,11,28H,10,12H2,1-2H3,(H,21,27)(H2,23,24,25,26)/b22-11-.
What are the key properties of 2-[[5-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[[5-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 442.50 g/mol, XLogP of 2.38, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 135897511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).