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

C17H22N4O3S2 — CID 3256124

IUPACN-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nnc1-c1ccccc1
InChIInChI=1S/C17H22N4O3S2/c1-3-21-16(13-7-5-4-6-8-13)18-19-17(21)25-11-15(22)20(2)14-9-10-26(23,24)12-14/h4-8,14H,3,9-12H2,1-2H3
InChIKeyRUROIRXKNMSTSR-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.70
Rot. Bonds6

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

N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 3256124) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID3256124
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nnc1-c1ccccc1
InChIInChI=1S/C17H22N4O3S2/c1-3-21-16(13-7-5-4-6-8-13)18-19-17(21)25-11-15(22)20(2)14-9-10-26(23,24)12-14/h4-8,14H,3,9-12H2,1-2H3
InChIKeyRUROIRXKNMSTSR-UHFFFAOYSA-N
XLogP1.70
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (CID 3256124) is N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is CCn1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nnc1-c1ccccc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is RUROIRXKNMSTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-3-21-16(13-7-5-4-6-8-13)18-19-17(21)25-11-15(22)20(2)14-9-10-26(23,24)12-14/h4-8,14H,3,9-12H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 394.52 g/mol, XLogP of 1.70, 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)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 3256124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).