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

C18H24N4O3S2 — CID 3997187

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-c2nc(SCC(=O)N(CC)C3CCS(=O)(=O)C3)n[nH]2)cc1
InChIInChI=1S/C18H24N4O3S2/c1-3-13-5-7-14(8-6-13)17-19-18(21-20-17)26-11-16(23)22(4-2)15-9-10-27(24,25)12-15/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,20,21)
InChIKeyQYFDUOCDXQWVMC-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.16
Rot. Bonds7

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

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3997187) has the molecular formula C18H24N4O3S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3997187
Molecular FormulaC18H24N4O3S2
Molecular Weight408.55 g/mol
Exact Mass408.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCc1ccc(-c2nc(SCC(=O)N(CC)C3CCS(=O)(=O)C3)n[nH]2)cc1
InChIInChI=1S/C18H24N4O3S2/c1-3-13-5-7-14(8-6-13)17-19-18(21-20-17)26-11-16(23)22(4-2)15-9-10-27(24,25)12-15/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,20,21)
InChIKeyQYFDUOCDXQWVMC-UHFFFAOYSA-N
XLogP2.16
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3997187) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-ethylphenyl)-1H-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-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1ccc(-c2nc(SCC(=O)N(CC)C3CCS(=O)(=O)C3)n[nH]2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QYFDUOCDXQWVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S2/c1-3-13-5-7-14(8-6-13)17-19-18(21-20-17)26-11-16(23)22(4-2)15-9-10-27(24,25)12-15/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,20,21).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 408.55 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3997187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).