N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H21FN4O3S2 — CID 3690649

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21FN4O3S2/c1-3-22(14-8-9-27(24,25)11-14)15(23)10-26-17-20-19-16(21(17)2)12-4-6-13(18)7-5-12/h4-7,14H,3,8-11H2,1-2H3
InChIKeyHEHLZINYYKSPAY-UHFFFAOYSA-N
MW412.51 g/mol
LogP1.75
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3690649) has the molecular formula C17H21FN4O3S2 and a molecular weight of 412.51 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3690649
Molecular FormulaC17H21FN4O3S2
Molecular Weight412.51 g/mol
Exact Mass412.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H21FN4O3S2/c1-3-22(14-8-9-27(24,25)11-14)15(23)10-26-17-20-19-16(21(17)2)12-4-6-13(18)7-5-12/h4-7,14H,3,8-11H2,1-2H3
InChIKeyHEHLZINYYKSPAY-UHFFFAOYSA-N
XLogP1.75
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3690649) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(C(=O)CSc1nnc(-c2ccc(F)cc2)n1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HEHLZINYYKSPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3S2/c1-3-22(14-8-9-27(24,25)11-14)15(23)10-26-17-20-19-16(21(17)2)12-4-6-13(18)7-5-12/h4-7,14H,3,8-11H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 412.51 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3690649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).