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

C18H21FN4O4S2 — CID 4000927

IUPACN-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H21FN4O4S2/c1-2-8-23-16(10-27-15-5-3-13(19)4-6-15)21-22-18(23)28-11-17(24)20-14-7-9-29(25,26)12-14/h2-6,14H,1,7-12H2,(H,20,24)
InChIKeyGOFOHMJLFCHFHL-UHFFFAOYSA-N
MW440.52 g/mol
LogP1.58
Rot. Bonds9

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

N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4000927) has the molecular formula C18H21FN4O4S2 and a molecular weight of 440.52 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4000927
Molecular FormulaC18H21FN4O4S2
Molecular Weight440.52 g/mol
Exact Mass440.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H21FN4O4S2/c1-2-8-23-16(10-27-15-5-3-13(19)4-6-15)21-22-18(23)28-11-17(24)20-14-7-9-29(25,26)12-14/h2-6,14H,1,7-12H2,(H,20,24)
InChIKeyGOFOHMJLFCHFHL-UHFFFAOYSA-N
XLogP1.58
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4000927) is N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GOFOHMJLFCHFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O4S2/c1-2-8-23-16(10-27-15-5-3-13(19)4-6-15)21-22-18(23)28-11-17(24)20-14-7-9-29(25,26)12-14/h2-6,14H,1,7-12H2,(H,20,24).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 440.52 g/mol, XLogP of 1.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4000927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).