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

C18H23FN4O3S2 — CID 46672958

IUPAC2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
SMILESCC(c1ccc(F)cc1)N(C)C(=O)CSc1nnc(C2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C18H23FN4O3S2/c1-12(13-4-6-15(19)7-5-13)22(2)16(24)10-27-18-21-20-17(23(18)3)14-8-9-28(25,26)11-14/h4-7,12,14H,8-11H2,1-3H3
InChIKeyYDTAHZFIMAKZJV-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.17
Rot. Bonds6

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

2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide (PubChem CID 46672958) has the molecular formula C18H23FN4O3S2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
PubChem CID46672958
Molecular FormulaC18H23FN4O3S2
Molecular Weight426.54 g/mol
Exact Mass426.12
IUPAC Name2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
SMILESCC(c1ccc(F)cc1)N(C)C(=O)CSc1nnc(C2CCS(=O)(=O)C2)n1C
InChIInChI=1S/C18H23FN4O3S2/c1-12(13-4-6-15(19)7-5-13)22(2)16(24)10-27-18-21-20-17(23(18)3)14-8-9-28(25,26)11-14/h4-7,12,14H,8-11H2,1-3H3
InChIKeyYDTAHZFIMAKZJV-UHFFFAOYSA-N
XLogP2.17
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The IUPAC name of 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide (CID 46672958) is 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide is CC(c1ccc(F)cc1)N(C)C(=O)CSc1nnc(C2CCS(=O)(=O)C2)n1C.
What is the InChIKey of 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The InChIKey is YDTAHZFIMAKZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3S2/c1-12(13-4-6-15(19)7-5-13)22(2)16(24)10-27-18-21-20-17(23(18)3)14-8-9-28(25,26)11-14/h4-7,12,14H,8-11H2,1-3H3.
What are the key properties of 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide?
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide has a molecular weight of 426.54 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 46672958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).