2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide

C18H17ClFN7OS — CID 17049794

IUPAC2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nnc(N/N=C/c2ccccc2F)n1N
InChIInChI=1S/C18H17ClFN7OS/c1-11-6-7-13(19)8-15(11)23-16(28)10-29-18-26-25-17(27(18)21)24-22-9-12-4-2-3-5-14(12)20/h2-9H,10,21H2,1H3,(H,23,28)(H,24,25)/b22-9+
InChIKeyZOYKHVVEMDBAEQ-LSFURLLWSA-N
MW433.90 g/mol
LogP3.27
Rot. Bonds7

About 2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide

2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide (PubChem CID 17049794) has the molecular formula C18H17ClFN7OS and a molecular weight of 433.90 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
PubChem CID17049794
Molecular FormulaC18H17ClFN7OS
Molecular Weight433.90 g/mol
Exact Mass433.09
IUPAC Name2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nnc(N/N=C/c2ccccc2F)n1N
InChIInChI=1S/C18H17ClFN7OS/c1-11-6-7-13(19)8-15(11)23-16(28)10-29-18-26-25-17(27(18)21)24-22-9-12-4-2-3-5-14(12)20/h2-9H,10,21H2,1H3,(H,23,28)(H,24,25)/b22-9+
InChIKeyZOYKHVVEMDBAEQ-LSFURLLWSA-N
XLogP3.27
TPSA110.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 53.27
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[[4-amino-5-[(2E)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 17049873
2-[[4-amino-5-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 17049952
2-[[4-amino-5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 17049489
2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 17074960
2-[[4-amino-5-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 17048767
2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 17074655
2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 17344905
2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide
CID 17049741
2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17049732
2-[[4-amino-5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 17049500
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 2603871
2-[[4-amino-5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 17075809

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide (CID 17049794) is 2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide is Cc1ccc(Cl)cc1NC(=O)CSc1nnc(N/N=C/c2ccccc2F)n1N.
What is the InChIKey of 2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
The InChIKey is ZOYKHVVEMDBAEQ-LSFURLLWSA-N. The full InChI is InChI=1S/C18H17ClFN7OS/c1-11-6-7-13(19)8-15(11)23-16(28)10-29-18-26-25-17(27(18)21)24-22-9-12-4-2-3-5-14(12)20/h2-9H,10,21H2,1H3,(H,23,28)(H,24,25)/b22-9+.
What are the key properties of 2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide has a molecular weight of 433.90 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 17049794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).