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

C7H9F3N4OS — CID 2533125

IUPAC(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(C(F)(F)F)n1C)C(N)=O
InChIInChI=1S/C7H9F3N4OS/c1-3(4(11)15)16-6-13-12-5(14(6)2)7(8,9)10/h3H,1-2H3,(H2,11,15)/t3-/m0/s1
InChIKeyUMJLYFXGXOUUPQ-VKHMYHEASA-N
MW254.24 g/mol
LogP0.80
Rot. Bonds3

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

(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 2533125) has the molecular formula C7H9F3N4OS and a molecular weight of 254.24 g/mol. Its IUPAC name is (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID2533125
Molecular FormulaC7H9F3N4OS
Molecular Weight254.24 g/mol
Exact Mass254.04
IUPAC Name(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(C(F)(F)F)n1C)C(N)=O
InChIInChI=1S/C7H9F3N4OS/c1-3(4(11)15)16-6-13-12-5(14(6)2)7(8,9)10/h3H,1-2H3,(H2,11,15)/t3-/m0/s1
InChIKeyUMJLYFXGXOUUPQ-VKHMYHEASA-N
XLogP0.80
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.80
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]propanamide?
The IUPAC name of (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 2533125) is (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(C(F)(F)F)n1C)C(N)=O.
What is the InChIKey of (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is UMJLYFXGXOUUPQ-VKHMYHEASA-N. The full InChI is InChI=1S/C7H9F3N4OS/c1-3(4(11)15)16-6-13-12-5(14(6)2)7(8,9)10/h3H,1-2H3,(H2,11,15)/t3-/m0/s1.
What are the key properties of (2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 254.24 g/mol, XLogP of 0.80, 3 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]propanamide is sourced from PubChem (CID 2533125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).