benzyl 2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

C17H17N5O2S2 — CID 17369513

IUPACbenzyl 2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESC/C(=N\Nc1nc(SCC(=O)OCc2ccccc2)n[nH]1)c1cccs1
InChIInChI=1S/C17H17N5O2S2/c1-12(14-8-5-9-25-14)19-20-16-18-17(22-21-16)26-11-15(23)24-10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H2,18,20,21,22)/b19-12+
InChIKeyAEMAEPLVAYXGMP-XDHOZWIPSA-N
MW387.49 g/mol
LogP3.54
Rot. Bonds8

About benzyl 2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

benzyl 2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 17369513) has the molecular formula C17H17N5O2S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is benzyl 2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID17369513
Molecular FormulaC17H17N5O2S2
Molecular Weight387.49 g/mol
Exact Mass387.08
IUPAC Namebenzyl 2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESC/C(=N\Nc1nc(SCC(=O)OCc2ccccc2)n[nH]1)c1cccs1
InChIInChI=1S/C17H17N5O2S2/c1-12(14-8-5-9-25-14)19-20-16-18-17(22-21-16)26-11-15(23)24-10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H2,18,20,21,22)/b19-12+
InChIKeyAEMAEPLVAYXGMP-XDHOZWIPSA-N
XLogP3.54
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

N-(2-phenylethyl)-2-[[5-[(2Z)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28693600
N-(2-acetamidophenyl)-2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17388428
methyl 2-[[5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6210253
benzyl 2-[6-(thiophene-2-carbonylamino)pyridazin-3-yl]sulfanylacetate
CID 42139423
5-benzylsulfanyl-3-N-[(E)-1-thiophen-2-ylethylideneamino]-1,2,4-triazole-3,4-diamine
CID 17076728
2-phenyl-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide
CID 6116253
N-cyclopentyl-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7913367
3-(3-methylbutylsulfanyl)-N-[(Z)-1-phenylethylideneamino]-1H-1,2,4-triazol-5-amine
CID 41177711
benzyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2358378
1-(3-methoxyphenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51420715
N'-[2-(1-thiophen-2-ylethylideneamino)oxyacetyl]benzohydrazide
CID 4280753
N-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 28691528

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 17369513) is benzyl 2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is C/C(=N\Nc1nc(SCC(=O)OCc2ccccc2)n[nH]1)c1cccs1.
What is the InChIKey of benzyl 2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is AEMAEPLVAYXGMP-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H17N5O2S2/c1-12(14-8-5-9-25-14)19-20-16-18-17(22-21-16)26-11-15(23)24-10-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H2,18,20,21,22)/b19-12+.
What are the key properties of benzyl 2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
benzyl 2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 387.49 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 17369513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).