(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide

C15H15F3N4O2S — CID 8889870

IUPAC(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](Sc1n[nH]c(=O)n1C1CC1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H15F3N4O2S/c1-8(25-14-21-20-13(24)22(14)9-6-7-9)12(23)19-11-5-3-2-4-10(11)15(16,17)18/h2-5,8-9H,6-7H2,1H3,(H,19,23)(H,20,24)/t8-/m0/s1
InChIKeyTWFVFMINHPWSHR-QMMMGPOBSA-N
MW372.37 g/mol
LogP3.04
Rot. Bonds5

About (2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide

(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 8889870) has the molecular formula C15H15F3N4O2S and a molecular weight of 372.37 g/mol. Its IUPAC name is (2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
PubChem CID8889870
Molecular FormulaC15H15F3N4O2S
Molecular Weight372.37 g/mol
Exact Mass372.09
IUPAC Name(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](Sc1n[nH]c(=O)n1C1CC1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C15H15F3N4O2S/c1-8(25-14-21-20-13(24)22(14)9-6-7-9)12(23)19-11-5-3-2-4-10(11)15(16,17)18/h2-5,8-9H,6-7H2,1H3,(H,19,23)(H,20,24)/t8-/m0/s1
InChIKeyTWFVFMINHPWSHR-QMMMGPOBSA-N
XLogP3.04
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide (CID 8889870) is (2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide is C[C@H](Sc1n[nH]c(=O)n1C1CC1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is TWFVFMINHPWSHR-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H15F3N4O2S/c1-8(25-14-21-20-13(24)22(14)9-6-7-9)12(23)19-11-5-3-2-4-10(11)15(16,17)18/h2-5,8-9H,6-7H2,1H3,(H,19,23)(H,20,24)/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide?
(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 372.37 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 8889870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).