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

C13H20F3N5O3S2 — CID 7845485

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCC[C@H](C)N(C(=O)CSc1nnc(C(F)(F)F)n1N)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H20F3N5O3S2/c1-3-8(2)20(9-4-5-26(23,24)7-9)10(22)6-25-12-19-18-11(21(12)17)13(14,15)16/h8-9H,3-7,17H2,1-2H3/t8-,9-/m0/s1
InChIKeyXFZVOSHLNJLUQR-IUCAKERBSA-N
MW415.46 g/mol
LogP0.92
Rot. Bonds6

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

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 7845485) has the molecular formula C13H20F3N5O3S2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID7845485
Molecular FormulaC13H20F3N5O3S2
Molecular Weight415.46 g/mol
Exact Mass415.10
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCC[C@H](C)N(C(=O)CSc1nnc(C(F)(F)F)n1N)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H20F3N5O3S2/c1-3-8(2)20(9-4-5-26(23,24)7-9)10(22)6-25-12-19-18-11(21(12)17)13(14,15)16/h8-9H,3-7,17H2,1-2H3/t8-,9-/m0/s1
InChIKeyXFZVOSHLNJLUQR-IUCAKERBSA-N
XLogP0.92
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide with MolForge

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Related Compounds

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
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16286234
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
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6600136
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 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 7845485) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is CC[C@H](C)N(C(=O)CSc1nnc(C(F)(F)F)n1N)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is XFZVOSHLNJLUQR-IUCAKERBSA-N. The full InChI is InChI=1S/C13H20F3N5O3S2/c1-3-8(2)20(9-4-5-26(23,24)7-9)10(22)6-25-12-19-18-11(21(12)17)13(14,15)16/h8-9H,3-7,17H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 415.46 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 7845485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).