(2S)-2-benzylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide

C13H13F3N4OS — CID 94177527

IUPAC(2S)-2-benzylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C13H13F3N4OS/c1-8(22-7-9-5-3-2-4-6-9)10(21)17-12-18-11(19-20-12)13(14,15)16/h2-6,8H,7H2,1H3,(H2,17,18,19,20,21)/t8-/m0/s1
InChIKeyPVMMGSNEMTWHNR-QMMMGPOBSA-N
MW330.34 g/mol
LogP3.08
Rot. Bonds5

About (2S)-2-benzylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide

(2S)-2-benzylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide (PubChem CID 94177527) has the molecular formula C13H13F3N4OS and a molecular weight of 330.34 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
PubChem CID94177527
Molecular FormulaC13H13F3N4OS
Molecular Weight330.34 g/mol
Exact Mass330.08
IUPAC Name(2S)-2-benzylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C13H13F3N4OS/c1-8(22-7-9-5-3-2-4-6-9)10(21)17-12-18-11(19-20-12)13(14,15)16/h2-6,8H,7H2,1H3,(H2,17,18,19,20,21)/t8-/m0/s1
InChIKeyPVMMGSNEMTWHNR-QMMMGPOBSA-N
XLogP3.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-benzylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide (CID 94177527) is (2S)-2-benzylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide is C[C@H](SCc1ccccc1)C(=O)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The InChIKey is PVMMGSNEMTWHNR-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13F3N4OS/c1-8(22-7-9-5-3-2-4-6-9)10(21)17-12-18-11(19-20-12)13(14,15)16/h2-6,8H,7H2,1H3,(H2,17,18,19,20,21)/t8-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
(2S)-2-benzylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide has a molecular weight of 330.34 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 94177527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).