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

C11H15F3N4O3S2 — CID 8937353

IUPAC(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H15F3N4O3S2/c1-6(8(19)15-7-3-4-23(20,21)5-7)22-10-17-16-9(18(10)2)11(12,13)14/h6-7H,3-5H2,1-2H3,(H,15,19)/t6-,7-/m0/s1
InChIKeyHLPBXCGAKLXNFY-BQBZGAKWSA-N
MW372.39 g/mol
LogP0.62
Rot. Bonds4

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

(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 8937353) has the molecular formula C11H15F3N4O3S2 and a molecular weight of 372.39 g/mol. Its IUPAC name is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID8937353
Molecular FormulaC11H15F3N4O3S2
Molecular Weight372.39 g/mol
Exact Mass372.05
IUPAC Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H15F3N4O3S2/c1-6(8(19)15-7-3-4-23(20,21)5-7)22-10-17-16-9(18(10)2)11(12,13)14/h6-7H,3-5H2,1-2H3,(H,15,19)/t6-,7-/m0/s1
InChIKeyHLPBXCGAKLXNFY-BQBZGAKWSA-N
XLogP0.62
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cycloheptyl-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42894985
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 9378540
(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 9379326
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8888040
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 41312448
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 25356330
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-ethyltetrazol-5-yl)sulfanylpropanamide
CID 27025307
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 9373491
(2S)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 40701987
N-(1,1-dioxothiolan-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 47119544
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46659881
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735062

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 8937353) is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(C(F)(F)F)n1C)C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is HLPBXCGAKLXNFY-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H15F3N4O3S2/c1-6(8(19)15-7-3-4-23(20,21)5-7)22-10-17-16-9(18(10)2)11(12,13)14/h6-7H,3-5H2,1-2H3,(H,15,19)/t6-,7-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 372.39 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 8937353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).