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

C18H19FN8OS — CID 17076601

IUPAC2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESC/C(=N\Nc1nnc(SCC(=O)NCc2ccc(F)cc2)n1N)c1ccncc1
InChIInChI=1S/C18H19FN8OS/c1-12(14-6-8-21-9-7-14)23-24-17-25-26-18(27(17)20)29-11-16(28)22-10-13-2-4-15(19)5-3-13/h2-9H,10-11,20H2,1H3,(H,22,28)(H,24,25)/b23-12+
InChIKeyLUFAUSRVNPCFMH-FSJBWODESA-N
MW414.47 g/mol
LogP1.77
Rot. Bonds8

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

2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 17076601) has the molecular formula C18H19FN8OS and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID17076601
Molecular FormulaC18H19FN8OS
Molecular Weight414.47 g/mol
Exact Mass414.14
IUPAC Name2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESC/C(=N\Nc1nnc(SCC(=O)NCc2ccc(F)cc2)n1N)c1ccncc1
InChIInChI=1S/C18H19FN8OS/c1-12(14-6-8-21-9-7-14)23-24-17-25-26-18(27(17)20)29-11-16(28)22-10-13-2-4-15(19)5-3-13/h2-9H,10-11,20H2,1H3,(H,22,28)(H,24,25)/b23-12+
InChIKeyLUFAUSRVNPCFMH-FSJBWODESA-N
XLogP1.77
TPSA123.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 51.77
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-[(4-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 17049698
2-[[4-amino-5-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 17049682
2-[[4-amino-5-[(2Z)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 28875252
2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)acetamide
CID 17076554
2-[[4-amino-5-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 17076359
2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzylacetamide
CID 17074849
2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 17076596
2-[[4-amino-5-[(2E)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-butan-2-ylphenyl)acetamide
CID 17076356
2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 17049856
2-[[4-amino-5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 17049540
2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 17074879
5-[(3-methylphenyl)methylsulfanyl]-3-N-[(E)-1-pyridin-4-ylethylideneamino]-1,2,4-triazole-3,4-diamine
CID 17076580

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 17076601) is 2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is C/C(=N\Nc1nnc(SCC(=O)NCc2ccc(F)cc2)n1N)c1ccncc1.
What is the InChIKey of 2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is LUFAUSRVNPCFMH-FSJBWODESA-N. The full InChI is InChI=1S/C18H19FN8OS/c1-12(14-6-8-21-9-7-14)23-24-17-25-26-18(27(17)20)29-11-16(28)22-10-13-2-4-15(19)5-3-13/h2-9H,10-11,20H2,1H3,(H,22,28)(H,24,25)/b23-12+.
What are the key properties of 2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[[4-amino-5-[(2E)-2-(1-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 414.47 g/mol, XLogP of 1.77, 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-pyridin-4-ylethylidene)hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 17076601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).