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

C11H15F3N4O3S2 — CID 6600136

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCN(C(=O)CSc1nnc(C(F)(F)F)n1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H15F3N4O3S2/c1-17(7-3-4-23(20,21)6-7)8(19)5-22-10-16-15-9(18(10)2)11(12,13)14/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyUVKQMBLBDWIYJR-ZETCQYMHSA-N
MW372.39 g/mol
LogP0.57
Rot. Bonds4

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

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6600136) has the molecular formula C11H15F3N4O3S2 and a molecular weight of 372.39 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6600136
Molecular FormulaC11H15F3N4O3S2
Molecular Weight372.39 g/mol
Exact Mass372.05
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCN(C(=O)CSc1nnc(C(F)(F)F)n1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H15F3N4O3S2/c1-17(7-3-4-23(20,21)6-7)8(19)5-22-10-16-15-9(18(10)2)11(12,13)14/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyUVKQMBLBDWIYJR-ZETCQYMHSA-N
XLogP0.57
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 2999785
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 3620700
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)acetamide
CID 25161715
N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4794869
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16274026
N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24978737
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4826907
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2533108
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7845475
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7845476
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7845482
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7845483

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6600136) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CN(C(=O)CSc1nnc(C(F)(F)F)n1C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UVKQMBLBDWIYJR-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H15F3N4O3S2/c1-17(7-3-4-23(20,21)6-7)8(19)5-22-10-16-15-9(18(10)2)11(12,13)14/h7H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 372.39 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6600136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).