N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[3-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide

C20H19N7O4S — CID 171350844

IUPACN-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[3-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
SMILESO=C(CSc1nncn1CC(=O)N/N=C/c1ccc(O)cc1)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C20H19N7O4S/c28-16-5-1-14(2-6-16)9-21-24-18(30)11-27-13-23-26-20(27)32-12-19(31)25-22-10-15-3-7-17(29)8-4-15/h1-10,13,28-29H,11-12H2,(H,24,30)(H,25,31)/b21-9+,22-10+
InChIKeyTVFURLIQZZNBHU-VGENTYGXSA-N
MW453.48 g/mol
LogP1.08
Rot. Bonds9

About N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[3-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide

N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[3-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide (PubChem CID 171350844) has the molecular formula C20H19N7O4S and a molecular weight of 453.48 g/mol. Its IUPAC name is N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[3-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[3-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
PubChem CID171350844
Molecular FormulaC20H19N7O4S
Molecular Weight453.48 g/mol
Exact Mass453.12
IUPAC NameN-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[3-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide
SMILESO=C(CSc1nncn1CC(=O)N/N=C/c1ccc(O)cc1)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C20H19N7O4S/c28-16-5-1-14(2-6-16)9-21-24-18(30)11-27-13-23-26-20(27)32-12-19(31)25-22-10-15-3-7-17(29)8-4-15/h1-10,13,28-29H,11-12H2,(H,24,30)(H,25,31)/b21-9+,22-10+
InChIKeyTVFURLIQZZNBHU-VGENTYGXSA-N
XLogP1.08
TPSA154.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

N'-[(E)-(2-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide
CID 135576419
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 135407354
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 136239049
[1,2,4]Triazol-1-yl-acetic acid (4-hydroxybenzylidene)hydrazide
CID 135576421
N-[(2-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 1936259
N'-[(E)-(3-hydroxyphenyl)methylidene]-2-(1H-1,2,4-triazol-1-yl)acetohydrazide
CID 6884499
N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 933856
N-[1-(2-hydroxyphenyl)ethylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 934680
N-[(3-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 948084
N-[(4-hydroxyphenyl)methylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 948329
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide
CID 1125363
2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-hydroxyphenyl)methylideneamino]acetamide
CID 1542857

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[3-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[3-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide (CID 171350844) is N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[3-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[3-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[3-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide is O=C(CSc1nncn1CC(=O)N/N=C/c1ccc(O)cc1)N/N=C/c1ccc(O)cc1.
What is the InChIKey of N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[3-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide?
The InChIKey is TVFURLIQZZNBHU-VGENTYGXSA-N. The full InChI is InChI=1S/C20H19N7O4S/c28-16-5-1-14(2-6-16)9-21-24-18(30)11-27-13-23-26-20(27)32-12-19(31)25-22-10-15-3-7-17(29)8-4-15/h1-10,13,28-29H,11-12H2,(H,24,30)(H,25,31)/b21-9+,22-10+.
What are the key properties of N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[3-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide?
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[3-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide has a molecular weight of 453.48 g/mol, XLogP of 1.08, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[3-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 171350844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).