2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide

C21H23N7OS — CID 17074962

IUPAC2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc(N/N=C/C=C/c3ccccc3)n2N)c1
InChIInChI=1S/C21H23N7OS/c1-15-10-11-16(2)18(13-15)24-19(29)14-30-21-27-26-20(28(21)22)25-23-12-6-9-17-7-4-3-5-8-17/h3-13H,14,22H2,1-2H3,(H,24,29)(H,25,26)/b9-6+,23-12+
InChIKeySTWTVSJDZAHHOJ-HJEIRYQDSA-N
MW421.53 g/mol
LogP3.45
Rot. Bonds8

About 2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide

2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 17074962) has the molecular formula C21H23N7OS and a molecular weight of 421.53 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-(2,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
PubChem CID17074962
Molecular FormulaC21H23N7OS
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Name2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc(N/N=C/C=C/c3ccccc3)n2N)c1
InChIInChI=1S/C21H23N7OS/c1-15-10-11-16(2)18(13-15)24-19(29)14-30-21-27-26-20(28(21)22)25-23-12-6-9-17-7-4-3-5-8-17/h3-13H,14,22H2,1-2H3,(H,24,29)(H,25,26)/b9-6+,23-12+
InChIKeySTWTVSJDZAHHOJ-HJEIRYQDSA-N
XLogP3.45
TPSA110.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.45
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-(5-chloro-2-methylphenyl)acetamide
CID 17074960
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-[(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-(2,5-dimethylphenyl)acetamide
CID 17048769
2-[[4-amino-5-[(2E)-2-benzylidenehydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 17048068
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-[(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-[[2-[(3-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 17075910
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-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 40930891

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-(2,5-dimethylphenyl)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-(2,5-dimethylphenyl)acetamide (CID 17074962) is 2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)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-(2,5-dimethylphenyl)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-(2,5-dimethylphenyl)acetamide is Cc1ccc(C)c(NC(=O)CSc2nnc(N/N=C/C=C/c3ccccc3)n2N)c1.
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-(2,5-dimethylphenyl)acetamide?
The InChIKey is STWTVSJDZAHHOJ-HJEIRYQDSA-N. The full InChI is InChI=1S/C21H23N7OS/c1-15-10-11-16(2)18(13-15)24-19(29)14-30-21-27-26-20(28(21)22)25-23-12-6-9-17-7-4-3-5-8-17/h3-13H,14,22H2,1-2H3,(H,24,29)(H,25,26)/b9-6+,23-12+.
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-(2,5-dimethylphenyl)acetamide?
2-[[4-amino-5-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 421.53 g/mol, XLogP of 3.45, 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-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 17074962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).