2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

C23H23N7O2S — CID 17076954

IUPAC2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCOc1cccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3cccc4ccccc34)n2N)c1
InChIInChI=1S/C23H23N7O2S/c1-15(17-9-5-10-18(13-17)32-2)26-27-22-28-29-23(30(22)24)33-14-21(31)25-20-12-6-8-16-7-3-4-11-19(16)20/h3-13H,14,24H2,1-2H3,(H,25,31)(H,27,28)/b26-15+
InChIKeyUAFJURCEHDVJFD-CVKSISIWSA-N
MW461.55 g/mol
LogP3.72
Rot. Bonds8

About 2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (PubChem CID 17076954) has the molecular formula C23H23N7O2S and a molecular weight of 461.55 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
PubChem CID17076954
Molecular FormulaC23H23N7O2S
Molecular Weight461.55 g/mol
Exact Mass461.16
IUPAC Name2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
SMILESCOc1cccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3cccc4ccccc34)n2N)c1
InChIInChI=1S/C23H23N7O2S/c1-15(17-9-5-10-18(13-17)32-2)26-27-22-28-29-23(30(22)24)33-14-21(31)25-20-12-6-8-16-7-3-4-11-19(16)20/h3-13H,14,24H2,1-2H3,(H,25,31)(H,27,28)/b26-15+
InChIKeyUAFJURCEHDVJFD-CVKSISIWSA-N
XLogP3.72
TPSA119.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 17076984
N-(4-acetylphenyl)-2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17077001
2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methoxyphenyl)ethanone
CID 17076971
2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 17076948
2-[[4-amino-5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17076638
2-[[4-amino-5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 17077453
2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 17076150
2-[[4-amino-5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 17077421
2-[[4-amino-5-[(2E)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 17077422
2-[[4-amino-5-[(2Z)-2-(1-phenylpropylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 17076193
2-[[4-amino-5-(2-cyclohexylidenehydrazinyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 17077191
N-(3-acetamidophenyl)-2-[[4-amino-5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17076082

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (CID 17076954) is 2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is COc1cccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3cccc4ccccc34)n2N)c1.
What is the InChIKey of 2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
The InChIKey is UAFJURCEHDVJFD-CVKSISIWSA-N. The full InChI is InChI=1S/C23H23N7O2S/c1-15(17-9-5-10-18(13-17)32-2)26-27-22-28-29-23(30(22)24)33-14-21(31)25-20-12-6-8-16-7-3-4-11-19(16)20/h3-13H,14,24H2,1-2H3,(H,25,31)(H,27,28)/b26-15+.
What are the key properties of 2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?
2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide has a molecular weight of 461.55 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2E)-2-[1-(3-methoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 17076954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).