N-(2,4-difluorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H18F2N4O3S2 — CID 45352925

IUPACN-(2,4-difluorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C17H18F2N4O3S2/c1-2-6-23-16(11-5-7-28(25,26)10-11)21-22-17(23)27-9-15(24)20-14-4-3-12(18)8-13(14)19/h2-4,8,11H,1,5-7,9-10H2,(H,20,24)
InChIKeyPGQCILDROCGEKO-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.38
Rot. Bonds7

About N-(2,4-difluorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,4-difluorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 45352925) has the molecular formula C17H18F2N4O3S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID45352925
Molecular FormulaC17H18F2N4O3S2
Molecular Weight428.49 g/mol
Exact Mass428.08
IUPAC NameN-(2,4-difluorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C17H18F2N4O3S2/c1-2-6-23-16(11-5-7-28(25,26)10-11)21-22-17(23)27-9-15(24)20-14-4-3-12(18)8-13(14)19/h2-4,8,11H,1,5-7,9-10H2,(H,20,24)
InChIKeyPGQCILDROCGEKO-UHFFFAOYSA-N
XLogP2.38
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-pyridinyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24599185
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 43018118
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 19726915
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 43018132
N-(2,4-difluorophenyl)-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19717259
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19726974
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 24558660
2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 31873361
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 29336466
N-(2,4-difluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2419810
N-(2,4-difluorophenyl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733350
N-(2-bromo-4-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24558706

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 45352925) is N-(2,4-difluorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1C1CCS(=O)(=O)C1.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is PGQCILDROCGEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O3S2/c1-2-6-23-16(11-5-7-28(25,26)10-11)21-22-17(23)27-9-15(24)20-14-4-3-12(18)8-13(14)19/h2-4,8,11H,1,5-7,9-10H2,(H,20,24).
What are the key properties of N-(2,4-difluorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,4-difluorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 428.49 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 45352925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).