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

C10H15F3N4OS — CID 40707245

IUPAC(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)Sc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C10H15F3N4OS/c1-4-5-14-7(18)6(2)19-9-16-15-8(17(9)3)10(11,12)13/h6H,4-5H2,1-3H3,(H,14,18)/t6-/m0/s1
InChIKeyIENXRLHWQPTKKA-LURJTMIESA-N
MW296.32 g/mol
LogP1.84
Rot. Bonds5

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

(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide (PubChem CID 40707245) has the molecular formula C10H15F3N4OS and a molecular weight of 296.32 g/mol. Its IUPAC name is (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
PubChem CID40707245
Molecular FormulaC10H15F3N4OS
Molecular Weight296.32 g/mol
Exact Mass296.09
IUPAC Name(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)Sc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C10H15F3N4OS/c1-4-5-14-7(18)6(2)19-9-16-15-8(17(9)3)10(11,12)13/h6H,4-5H2,1-3H3,(H,14,18)/t6-/m0/s1
InChIKeyIENXRLHWQPTKKA-LURJTMIESA-N
XLogP1.84
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide (CID 40707245) is (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide is CCCNC(=O)[C@H](C)Sc1nnc(C(F)(F)F)n1C.
What is the InChIKey of (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide?
The InChIKey is IENXRLHWQPTKKA-LURJTMIESA-N. The full InChI is InChI=1S/C10H15F3N4OS/c1-4-5-14-7(18)6(2)19-9-16-15-8(17(9)3)10(11,12)13/h6H,4-5H2,1-3H3,(H,14,18)/t6-/m0/s1.
What are the key properties of (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide?
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide has a molecular weight of 296.32 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide is sourced from PubChem (CID 40707245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).