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

C₁₈H₁₅F₃N₄OS — CID 7556553

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

(2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 7556553) has the molecular formula C₁₈H₁₅F₃N₄OS and a molecular weight of 392.41 g/mol. Its IUPAC name is (2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 7556553
• Molecular Formula: C₁₈H₁₅F₃N₄OS
• Molecular Weight: 392.41 g/mol
• Exact Mass: 392.09
• IUPAC Name: (2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
• SMILES: C[C@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C18H15F3N4OS/c1-11(16(26)22-14-9-7-13(8-10-14)18(19,20)21)27-17-23-15(24-25-17)12-5-3-2-4-6-12/h2-11H,1H3,(H,22,26)(H,23,24,25)/t11-/m0/s1
• InChIKey: CPAQYVCSKYVGOU-NSHDSACASA-N
• XLogP: 4.61
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.41
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of (2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide (CID 7556553) is (2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for (2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for (2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide is C[C@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)Nc1ccc(C(F)(F)F)cc1.

What is the InChIKey of (2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?

The InChIKey is CPAQYVCSKYVGOU-NSHDSACASA-N. The full InChI is InChI=1S/C18H15F3N4OS/c1-11(16(26)22-14-9-7-13(8-10-14)18(19,20)21)27-17-23-15(24-25-17)12-5-3-2-4-6-12/h2-11H,1H3,(H,22,26)(H,23,24,25)/t11-/m0/s1.

What are the key properties of (2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?

(2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 392.41 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 7556553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7556553 — identifiers, structure, computed properties (public domain)

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