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

C20H20ClN7OS — CID 17074960

IUPAC2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nnc(N/N=C/C=C/c2ccccc2)n1N
InChIInChI=1S/C20H20ClN7OS/c1-14-9-10-16(21)12-17(14)24-18(29)13-30-20-27-26-19(28(20)22)25-23-11-5-8-15-6-3-2-4-7-15/h2-12H,13,22H2,1H3,(H,24,29)(H,25,26)/b8-5+,23-11+
InChIKeyASGVFGXOOPVZIK-VBNIKMFGSA-N
MW441.95 g/mol
LogP3.80
Rot. Bonds8

About 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

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 (PubChem CID 17074960) has the molecular formula C20H20ClN7OS and a molecular weight of 441.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
PubChem CID17074960
Molecular FormulaC20H20ClN7OS
Molecular Weight441.95 g/mol
Exact Mass441.11
IUPAC Name2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nnc(N/N=C/C=C/c2ccccc2)n1N
InChIInChI=1S/C20H20ClN7OS/c1-14-9-10-16(21)12-17(14)24-18(29)13-30-20-27-26-19(28(20)22)25-23-11-5-8-15-6-3-2-4-7-15/h2-12H,13,22H2,1H3,(H,24,29)(H,25,26)/b8-5+,23-11+
InChIKeyASGVFGXOOPVZIK-VBNIKMFGSA-N
XLogP3.80
TPSA110.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.95
LogP ≤ 53.80
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-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 17074962
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-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-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 17074939
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-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17074908
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-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 17049489
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-[(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-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(Cl)cc1NC(=O)CSc1nnc(N/N=C/C=C/c2ccccc2)n1N.
What is the InChIKey of 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?
The InChIKey is ASGVFGXOOPVZIK-VBNIKMFGSA-N. The full InChI is InChI=1S/C20H20ClN7OS/c1-14-9-10-16(21)12-17(14)24-18(29)13-30-20-27-26-19(28(20)22)25-23-11-5-8-15-6-3-2-4-7-15/h2-12H,13,22H2,1H3,(H,24,29)(H,25,26)/b8-5+,23-11+.
What are the key properties of 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?
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 has a molecular weight of 441.95 g/mol, XLogP of 3.80, 8 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-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 17074960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).