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

C18H17Cl2N7OS — CID 17049952

IUPAC2-[[4-amino-5-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nnc(N/N=C/c2ccc(Cl)cc2)n1N
InChIInChI=1S/C18H17Cl2N7OS/c1-11-2-5-14(20)8-15(11)23-16(28)10-29-18-26-25-17(27(18)21)24-22-9-12-3-6-13(19)7-4-12/h2-9H,10,21H2,1H3,(H,23,28)(H,24,25)/b22-9+
InChIKeyGKNXIAHQQQRUPW-LSFURLLWSA-N
MW450.36 g/mol
LogP3.78
Rot. Bonds7

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

2-[[4-amino-5-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide (PubChem CID 17049952) has the molecular formula C18H17Cl2N7OS and a molecular weight of 450.36 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
PubChem CID17049952
Molecular FormulaC18H17Cl2N7OS
Molecular Weight450.36 g/mol
Exact Mass449.06
IUPAC Name2-[[4-amino-5-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nnc(N/N=C/c2ccc(Cl)cc2)n1N
InChIInChI=1S/C18H17Cl2N7OS/c1-11-2-5-14(20)8-15(11)23-16(28)10-29-18-26-25-17(27(18)21)24-22-9-12-3-6-13(19)7-4-12/h2-9H,10,21H2,1H3,(H,23,28)(H,24,25)/b22-9+
InChIKeyGKNXIAHQQQRUPW-LSFURLLWSA-N
XLogP3.78
TPSA110.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 53.78
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-[(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-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 17049873
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
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-(2,5-dimethylphenyl)acetamide
CID 17048769
2-[[4-amino-5-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 17049953
2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 17344905
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-[(4-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 17049918
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-[(3-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 17076009
2-[[4-amino-5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 17048316

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2E)-2-[(4-chlorophenyl)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-[(4-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide (CID 17049952) is 2-[[4-amino-5-[(2E)-2-[(4-chlorophenyl)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-[(4-chlorophenyl)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-[(4-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide is Cc1ccc(Cl)cc1NC(=O)CSc1nnc(N/N=C/c2ccc(Cl)cc2)n1N.
What is the InChIKey of 2-[[4-amino-5-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
The InChIKey is GKNXIAHQQQRUPW-LSFURLLWSA-N. The full InChI is InChI=1S/C18H17Cl2N7OS/c1-11-2-5-14(20)8-15(11)23-16(28)10-29-18-26-25-17(27(18)21)24-22-9-12-3-6-13(19)7-4-12/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-[(4-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
2-[[4-amino-5-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide has a molecular weight of 450.36 g/mol, XLogP of 3.78, 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-[(4-chlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 17049952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).