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

C18H13Cl2F3N6OS — CID 17369023

IUPAC2-[[5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1n[nH]c(N/N=C/c2ccc(Cl)cc2Cl)n1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13Cl2F3N6OS/c19-12-5-4-10(14(20)7-12)8-24-27-16-26-17(29-28-16)31-9-15(30)25-13-3-1-2-11(6-13)18(21,22)23/h1-8H,9H2,(H,25,30)(H2,26,27,28,29)/b24-8+
InChIKeyFCIFBQOALDNXPB-KTZMUZOWSA-N
MW489.31 g/mol
LogP5.31
Rot. Bonds7

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

2-[[5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 17369023) has the molecular formula C18H13Cl2F3N6OS and a molecular weight of 489.31 g/mol. Its IUPAC name is 2-[[5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID17369023
Molecular FormulaC18H13Cl2F3N6OS
Molecular Weight489.31 g/mol
Exact Mass488.02
IUPAC Name2-[[5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1n[nH]c(N/N=C/c2ccc(Cl)cc2Cl)n1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13Cl2F3N6OS/c19-12-5-4-10(14(20)7-12)8-24-27-16-26-17(29-28-16)31-9-15(30)25-13-3-1-2-11(6-13)18(21,22)23/h1-8H,9H2,(H,25,30)(H2,26,27,28,29)/b24-8+
InChIKeyFCIFBQOALDNXPB-KTZMUZOWSA-N
XLogP5.31
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.31
LogP ≤ 55.31
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

2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2956367
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1251080
N-(3-fluorophenyl)-2-[[5-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7942247
N-(3-acetamidophenyl)-2-[[5-[(2Z)-2-benzylidenehydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7826151
2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21382945
N-(3,4-difluorophenyl)-2-[[5-[(2Z)-2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135900734
2-[[5-[(2E)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17369065
2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 135745444
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2213863
N-[(Z)-1-(2,4-dichlorophenyl)-3-oxo-3-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21385038
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 94848227
N-(2,4-difluorophenyl)-2-[[5-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135743808

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 17369023) is 2-[[5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1n[nH]c(N/N=C/c2ccc(Cl)cc2Cl)n1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FCIFBQOALDNXPB-KTZMUZOWSA-N. The full InChI is InChI=1S/C18H13Cl2F3N6OS/c19-12-5-4-10(14(20)7-12)8-24-27-16-26-17(29-28-16)31-9-15(30)25-13-3-1-2-11(6-13)18(21,22)23/h1-8H,9H2,(H,25,30)(H2,26,27,28,29)/b24-8+.
What are the key properties of 2-[[5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 489.31 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 17369023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).