N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide

C17H16FN5O2S2 — CID 2090470

IUPACN'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)c2ccc(F)cc2)nnc1-c1cccs1
InChIInChI=1S/C17H16FN5O2S2/c1-2-23-15(13-4-3-9-26-13)20-22-17(23)27-10-14(24)19-21-16(25)11-5-7-12(18)8-6-11/h3-9H,2,10H2,1H3,(H,19,24)(H,21,25)
InChIKeyAIVMDSOZDMWUQO-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.72
Rot. Bonds6

About N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide

N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide (PubChem CID 2090470) has the molecular formula C17H16FN5O2S2 and a molecular weight of 405.48 g/mol. Its IUPAC name is N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide
PubChem CID2090470
Molecular FormulaC17H16FN5O2S2
Molecular Weight405.48 g/mol
Exact Mass405.07
IUPAC NameN'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)c2ccc(F)cc2)nnc1-c1cccs1
InChIInChI=1S/C17H16FN5O2S2/c1-2-23-15(13-4-3-9-26-13)20-22-17(23)27-10-14(24)19-21-16(25)11-5-7-12(18)8-6-11/h3-9H,2,10H2,1H3,(H,19,24)(H,21,25)
InChIKeyAIVMDSOZDMWUQO-UHFFFAOYSA-N
XLogP2.72
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide with MolForge

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Related Compounds

N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 2081874
2-fluoro-N-{2-[4-methyl-5-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}benzamide
CID 3164643
3,5-difluoro-N-hydroxy-4-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 135357520
N-hydroxy-4-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 135357669
1-(4-Fluorophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 666732
N'-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide
CID 997270
N-(4-fluorobenzyl)-3-phenyl-1-(2-thienylcarbonyl)-1H-1,2,4-triazol-5-amine
CID 2206587
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 6902473
N'-ethyl-4-[(5-thiophen-2-yltetrazol-1-yl)methyl]benzohydrazide
CID 168284459
N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 2084236
2-(4-Methyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 1071179
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1071877

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide?
The IUPAC name of N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide (CID 2090470) is N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide.
What is the SMILES notation for N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide?
The canonical SMILES for N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide is CCn1c(SCC(=O)NNC(=O)c2ccc(F)cc2)nnc1-c1cccs1.
What is the InChIKey of N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide?
The InChIKey is AIVMDSOZDMWUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O2S2/c1-2-23-15(13-4-3-9-26-13)20-22-17(23)27-10-14(24)19-21-16(25)11-5-7-12(18)8-6-11/h3-9H,2,10H2,1H3,(H,19,24)(H,21,25).
What are the key properties of N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide?
N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide has a molecular weight of 405.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide is sourced from PubChem (CID 2090470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).