(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

C10H14F3N5OS — CID 7448441

IUPAC(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@H](Sc1nnc(C(F)(F)F)n1N)C(=O)N1CCCC1
InChIInChI=1S/C10H14F3N5OS/c1-6(7(19)17-4-2-3-5-17)20-9-16-15-8(18(9)14)10(11,12)13/h6H,2-5,14H2,1H3/t6-/m0/s1
InChIKeyJLFMIVXXBNPAFG-LURJTMIESA-N
MW309.32 g/mol
LogP1.11
Rot. Bonds3

About (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 7448441) has the molecular formula C10H14F3N5OS and a molecular weight of 309.32 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID7448441
Molecular FormulaC10H14F3N5OS
Molecular Weight309.32 g/mol
Exact Mass309.09
IUPAC Name(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@H](Sc1nnc(C(F)(F)F)n1N)C(=O)N1CCCC1
InChIInChI=1S/C10H14F3N5OS/c1-6(7(19)17-4-2-3-5-17)20-9-16-15-8(18(9)14)10(11,12)13/h6H,2-5,14H2,1H3/t6-/m0/s1
InChIKeyJLFMIVXXBNPAFG-LURJTMIESA-N
XLogP1.11
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one with MolForge

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Related Compounds

(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7702693
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 26930214
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 9273337
(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7879532
(2S)-N-(4-acetamidophenyl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7845326
(2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7582446
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 7845416
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 63313034
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide
CID 1286227
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 51237121
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7845470
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 78669940

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (CID 7448441) is (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is C[C@H](Sc1nnc(C(F)(F)F)n1N)C(=O)N1CCCC1.
What is the InChIKey of (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is JLFMIVXXBNPAFG-LURJTMIESA-N. The full InChI is InChI=1S/C10H14F3N5OS/c1-6(7(19)17-4-2-3-5-17)20-9-16-15-8(18(9)14)10(11,12)13/h6H,2-5,14H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 309.32 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 7448441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).