N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H15F2N7OS — CID 7913544

IUPACN-(2,4-difluorophenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC/C(=N\Nc1nc(SCC(=O)Nc2ccc(F)cc2F)n[nH]1)c1ccccn1
InChIInChI=1S/C17H15F2N7OS/c1-10(13-4-2-3-7-20-13)23-24-16-22-17(26-25-16)28-9-15(27)21-14-6-5-11(18)8-12(14)19/h2-8H,9H2,1H3,(H,21,27)(H2,22,24,25,26)/b23-10+
InChIKeyFUYNXISFZAKEBR-AUEPDCJTSA-N
MW403.42 g/mol
LogP3.04
Rot. Bonds7

About N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7913544) has the molecular formula C17H15F2N7OS and a molecular weight of 403.42 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7913544
Molecular FormulaC17H15F2N7OS
Molecular Weight403.42 g/mol
Exact Mass403.10
IUPAC NameN-(2,4-difluorophenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC/C(=N\Nc1nc(SCC(=O)Nc2ccc(F)cc2F)n[nH]1)c1ccccn1
InChIInChI=1S/C17H15F2N7OS/c1-10(13-4-2-3-7-20-13)23-24-16-22-17(26-25-16)28-9-15(27)21-14-6-5-11(18)8-12(14)19/h2-8H,9H2,1H3,(H,21,27)(H2,22,24,25,26)/b23-10+
InChIKeyFUYNXISFZAKEBR-AUEPDCJTSA-N
XLogP3.04
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-cyclopentyl-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7913367
N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135743808
N-[(E)-1-pyridin-2-ylethylideneamino]-3-(pyridin-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 7914135
1-(3-methoxyphenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51420715
N-(2,4-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667330
N-(2-acetamidophenyl)-2-[[5-[(2E)-2-(1-thiophen-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17388428
N-[4-fluoro-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]phenyl]pyridine-2-carboxamide
CID 55834013
N-(2,4-difluorophenyl)-2-quinazolin-2-ylsulfanylacetamide
CID 5142642
N-(1,3-benzothiazol-2-yl)-2-[[5-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 28691518
N-(2,5-difluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7556313
N-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7913924
N-(4-fluoro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25239272

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7913544) is N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is C/C(=N\Nc1nc(SCC(=O)Nc2ccc(F)cc2F)n[nH]1)c1ccccn1.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FUYNXISFZAKEBR-AUEPDCJTSA-N. The full InChI is InChI=1S/C17H15F2N7OS/c1-10(13-4-2-3-7-20-13)23-24-16-22-17(26-25-16)28-9-15(27)21-14-6-5-11(18)8-12(14)19/h2-8H,9H2,1H3,(H,21,27)(H2,22,24,25,26)/b23-10+.
What are the key properties of N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 403.42 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7913544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).