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

C12H10ClF3N4OS — CID 51868670

IUPAC(2S)-2-(4-chlorophenyl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C12H10ClF3N4OS/c1-6(22-8-4-2-7(13)3-5-8)9(21)17-11-18-10(19-20-11)12(14,15)16/h2-6H,1H3,(H2,17,18,19,20,21)/t6-/m0/s1
InChIKeyZUTKHOGKBWCPMH-LURJTMIESA-N
MW350.75 g/mol
LogP3.60
Rot. Bonds4

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

(2S)-2-(4-chlorophenyl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide (PubChem CID 51868670) has the molecular formula C12H10ClF3N4OS and a molecular weight of 350.75 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
PubChem CID51868670
Molecular FormulaC12H10ClF3N4OS
Molecular Weight350.75 g/mol
Exact Mass350.02
IUPAC Name(2S)-2-(4-chlorophenyl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
SMILESC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C12H10ClF3N4OS/c1-6(22-8-4-2-7(13)3-5-8)9(21)17-11-18-10(19-20-11)12(14,15)16/h2-6H,1H3,(H2,17,18,19,20,21)/t6-/m0/s1
InChIKeyZUTKHOGKBWCPMH-LURJTMIESA-N
XLogP3.60
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.75
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide (CID 51868670) is (2S)-2-(4-chlorophenyl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide is C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
The InChIKey is ZUTKHOGKBWCPMH-LURJTMIESA-N. The full InChI is InChI=1S/C12H10ClF3N4OS/c1-6(22-8-4-2-7(13)3-5-8)9(21)17-11-18-10(19-20-11)12(14,15)16/h2-6H,1H3,(H2,17,18,19,20,21)/t6-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide?
(2S)-2-(4-chlorophenyl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide has a molecular weight of 350.75 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)sulfanyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 51868670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).