2-[[5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C11H10Cl2N6OS — CID 17369065

IUPAC2-[[5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1n[nH]c(N/N=C/c2cccc(Cl)c2Cl)n1
InChIInChI=1S/C11H10Cl2N6OS/c12-7-3-1-2-6(9(7)13)4-15-17-10-16-11(19-18-10)21-5-8(14)20/h1-4H,5H2,(H2,14,20)(H2,16,17,18,19)/b15-4+
InChIKeyWHQPKPJHYOMMBZ-SYZQJQIISA-N
MW345.22 g/mol
LogP2.13
Rot. Bonds6

About 2-[[5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17369065) has the molecular formula C11H10Cl2N6OS and a molecular weight of 345.22 g/mol. Its IUPAC name is 2-[[5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID17369065
Molecular FormulaC11H10Cl2N6OS
Molecular Weight345.22 g/mol
Exact Mass344.00
IUPAC Name2-[[5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1n[nH]c(N/N=C/c2cccc(Cl)c2Cl)n1
InChIInChI=1S/C11H10Cl2N6OS/c12-7-3-1-2-6(9(7)13)4-15-17-10-16-11(19-18-10)21-5-8(14)20/h1-4H,5H2,(H2,14,20)(H2,16,17,18,19)/b15-4+
InChIKeyWHQPKPJHYOMMBZ-SYZQJQIISA-N
XLogP2.13
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 17369066
2-[[5-[(2Z)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7830126
2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 135745444
2-[[5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17369023
N-(3-acetamidophenyl)-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7826151
N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135743808
2-[[4-amino-5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 17074655
N-benzyl-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7946738
2-[[5-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 135897511
2-[(E)-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-6-prop-2-enylphenol
CID 135745893
N-[(E)-(2,3-dichlorophenyl)methylideneamino]-2-[2-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanylacetamide
CID 171981130
2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7922753

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17369065) is 2-[[5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is NC(=O)CSc1n[nH]c(N/N=C/c2cccc(Cl)c2Cl)n1.
What is the InChIKey of 2-[[5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is WHQPKPJHYOMMBZ-SYZQJQIISA-N. The full InChI is InChI=1S/C11H10Cl2N6OS/c12-7-3-1-2-6(9(7)13)4-15-17-10-16-11(19-18-10)21-5-8(14)20/h1-4H,5H2,(H2,14,20)(H2,16,17,18,19)/b15-4+.
What are the key properties of 2-[[5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 345.22 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17369065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).